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

C29H31F3N2O2 — CID 15612156

IUPAC(3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C29H31F3N2O2/c1-33(2)16-17-34-27-11-7-10-26(29(30,31)32)25(27)19-23(21-12-14-22(36-3)15-13-21)24(28(34)35)18-20-8-5-4-6-9-20/h4-15,23-24H,16-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyIAWUNHZEGQUGDL-BJKOFHAPSA-N
MW496.57 g/mol
LogP5.81
Rot. Bonds7

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

(3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612156) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612156
Molecular FormulaC29H31F3N2O2
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name(3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C29H31F3N2O2/c1-33(2)16-17-34-27-11-7-10-26(29(30,31)32)25(27)19-23(21-12-14-22(36-3)15-13-21)24(28(34)35)18-20-8-5-4-6-9-20/h4-15,23-24H,16-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyIAWUNHZEGQUGDL-BJKOFHAPSA-N
XLogP5.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2669167
SQ-31765 free base
CID 130534
N-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2951421
1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 9979531
1-(2-Dimethylamino-ethyl)-3-ethyl-4-(4-methoxy-phenyl)-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10094460
3-(Acetyloxy)-1-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluromethyl)-2H-1-benzazepine-2-one
CID 10367173
(E)-3-{3-[Cyclohexanecarbonyl-(3''-trifluoromethoxy-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester
CID 10940474
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14156240
Acetic acid 4-(4-methoxy-phenyl)-1-(2-methylamino-ethyl)-2-oxo-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156318
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(2-oxopropyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14257331
S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate
CID 14277614

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612156) is (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is IAWUNHZEGQUGDL-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-33(2)16-17-34-27-11-7-10-26(29(30,31)32)25(27)19-23(21-12-14-22(36-3)15-13-21)24(28(34)35)18-20-8-5-4-6-9-20/h4-15,23-24H,16-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 496.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).