3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester

Also known as: XL335, WAY-362450, Turofexorate isopropyl, FXR-450, WAY362450, CS-899, Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid isopropyl ester

3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester (CAS 629664-81-9) is a compound in the Pharma Intermediates category listed in the Jingsj chemical database. It has the molecular formula C25H24F2N2O3 and a molecular weight of 438.466 g/mol. Key properties include a boiling point of 617.3±55.0 °C at 760 mmHg, a density of 1.3±0.1 g/cm3 and a flash point of 327.1±31.5 °C. It is classified under GHS with signal word Warning and hazard statements H315 — Causes skin irritation, H319 — Causes serious eye irritation and H335 — May cause respiratory irritation. No supplier offers are currently listed; request a quote. Record last updated Aug 21, 2026.

CAS No.: 629664-81-9
Jingsj CID: J-1970659-3
Molecular Formula: C₂₅H₂₄F₂N₂O₃
Molecular Weight: 438.466 g/mol
Category: Pharma Intermediates
Last updated: 8/21/2026

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Physicochemical Properties

Boiling Point	617.3±55.0 °C at 760 mmHg
Density	1.3±0.1 g/cm3
Flash Point	327.1±31.5 °C
Exact Mass	438.175507
PSA	62.40000
LogP	5.59
Vapor Pressure	0.0±1.8 mmHg at 25°C
Refractive Index	1.600
Storage Conditions	-20℃

GHS Safety & Compliance

IrritantSignal word: Warning

H315 — Causes skin irritation
H319 — Causes serious eye irritation
H335 — May cause respiratory irritation

Activity & Biological Data

Target	EC50: 4 nM (FXR)[1]
Additional Information	[1]. Flatt B, et al. Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR). J Med Chem. 2009 Feb 26;52(4):904-7. [2]. Evans MJ, et al. A synthetic farnesoid X receptor (FXR) agonist promotes cholesterol lowering in models of dyslipidemia. Am J Physiol Gastrointest Liver Physiol. 2009 Mar;296(3):G543-52. [3]. Hartman HB, et al. Activation of farnesoid X receptor prevents atherosclerotic lesion formation in LDLR-/- and apoE-/- mice. J Lipid Res. 2009 Jun;50(6):1090-100.

Target

EC50: 4 nM (FXR)[1]

Additional Information

[1]. Flatt B, et al. Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR). J Med Chem. 2009 Feb 26;52(4):904-7. [2]. Evans MJ, et al. A synthetic farnesoid X receptor (FXR) agonist promotes cholesterol lowering in models of dyslipidemia. Am J Physiol Gastrointest Liver Physiol. 2009 Mar;296(3):G543-52. [3]. Hartman HB, et al. Activation of farnesoid X receptor prevents atherosclerotic lesion formation in LDLR-/- and apoE-/- mice. J Lipid Res. 2009 Jun;50(6):1090-100.

Frequently Asked Questions

What is the CAS number of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester?

The CAS number of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester is 629664-81-9.

What are the molecular formula and molecular weight of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester?

3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester has molecular formula C25H24F2N2O3 and molecular weight 438.466 g/mol.

Is 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester hazardous?

3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester has GHS signal word Warning and hazard statements H315 — Causes skin irritation; H319 — Causes serious eye irritation; H335 — May cause respiratory irritation.

What are the upstream and downstream products of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester?

For 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester, Upstream Products: Isopropyl 1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, 3,4-Difluorobenzoyl chloride.

Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.

Last updated: 8/21/2026

How to cite: Jingsj. "3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester (CAS 629664-81-9)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-1970659-3 (accessed 2026-11-09).

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