SQ 32191

HCID 196812

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Basic information

CAS: 127061-43-2
Standard SMILES: COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)NC(=O)[C@@H]2O)cc1
InChIKey: ONMIAHGWZCQYQB-BLLLJJGKSA-N
Molecular formula: C18H16F3NO3
Average molar mass: 351.3 g/mol
Monoisotopic mass: 351.10822786

Overview

intermediate in formation of a calcium channel blocker SQ 31765; structure given in first source

Names & identifiers

Preferred name: SQ 32191
IUPAC: (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

Names & synonyms

SQ 32191127061-43-2SQ-321912H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-, (3R-cis)-RefChem:185120(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-oneSCHEMBL3987096DTXSID50925774ONMIAHGWZCQYQB-BLLLJJGKSA-N(3R,4S)-4-(4-Methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepine-2,3-diol4-(4-Methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepine-2,3-diol

Database identifiers

CAS: 127061-43-2
PubChem CID: 196812
DTXSID: DTXSID50925774

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 25
Formal charge: 0
Complexity: 477

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