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

C24H29F3N2O2 — CID 10094460

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H29F3N2O2/c1-5-18-19(16-9-11-17(31-4)12-10-16)15-20-21(24(25,26)27)7-6-8-22(20)29(23(18)30)14-13-28(2)3/h6-12,18-19H,5,13-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyNRBGVEGWNHMORM-MOPGFXCFSA-N
MW434.50 g/mol
LogP4.97
Rot. Bonds6

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 10094460) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID10094460
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H29F3N2O2/c1-5-18-19(16-9-11-17(31-4)12-10-16)15-20-21(24(25,26)27)7-6-8-22(20)29(23(18)30)14-13-28(2)3/h6-12,18-19H,5,13-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyNRBGVEGWNHMORM-MOPGFXCFSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.97
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
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
CID 9869575
1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 9979531
3-(Acetyloxy)-1-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluromethyl)-2H-1-benzazepine-2-one
CID 10367173
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14156240
[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156275
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
1-(2-Dimethylamino-propyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 14821770

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 10094460) is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is NRBGVEGWNHMORM-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-5-18-19(16-9-11-17(31-4)12-10-16)15-20-21(24(25,26)27)7-6-8-22(20)29(23(18)30)14-13-28(2)3/h6-12,18-19H,5,13-15H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 434.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 10094460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).