(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C34H33F3N2O3 — CID 22838426

IUPAC(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(Cc3ccccc3)Cc3ccccc3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C34H33F3N2O3/c1-42-27-17-15-26(16-18-27)28-21-29-30(34(35,36)37)13-8-14-31(29)39(33(41)32(28)40)20-19-38(22-24-9-4-2-5-10-24)23-25-11-6-3-7-12-25/h2-18,28,32,40H,19-23H2,1H3/t28-,32+/m0/s1
InChIKeyGPHQKSQCPATCSN-GMCHKSTQSA-N
MW574.64 g/mol
LogP6.45
Rot. Bonds9

About (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 22838426) has the molecular formula C34H33F3N2O3 and a molecular weight of 574.64 g/mol. Its IUPAC name is (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID22838426
Molecular FormulaC34H33F3N2O3
Molecular Weight574.64 g/mol
Exact Mass574.24
IUPAC Name(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(Cc3ccccc3)Cc3ccccc3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C34H33F3N2O3/c1-42-27-17-15-26(16-18-27)28-21-29-30(34(35,36)37)13-8-14-31(29)39(33(41)32(28)40)20-19-38(22-24-9-4-2-5-10-24)23-25-11-6-3-7-12-25/h2-18,28,32,40H,19-23H2,1H3/t28-,32+/m0/s1
InChIKeyGPHQKSQCPATCSN-GMCHKSTQSA-N
XLogP6.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 22838426) is (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(Cc3ccccc3)Cc3ccccc3)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is GPHQKSQCPATCSN-GMCHKSTQSA-N. The full InChI is InChI=1S/C34H33F3N2O3/c1-42-27-17-15-26(16-18-27)28-21-29-30(34(35,36)37)13-8-14-31(29)39(33(41)32(28)40)20-19-38(22-24-9-4-2-5-10-24)23-25-11-6-3-7-12-25/h2-18,28,32,40H,19-23H2,1H3/t28-,32+/m0/s1.
What are the key properties of (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 574.64 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 22838426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).