(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

C23H29ClN2O2 — CID 15128704

IUPAC(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H29ClN2O2/c1-5-20-21(16-6-9-19(28-4)10-7-16)15-17-14-18(24)8-11-22(17)26(23(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13,15H2,1-4H3/t20-,21+/m1/s1
InChIKeyKYCBMYRNAKPMTN-RTWAWAEBSA-N
MW400.95 g/mol
LogP4.61
Rot. Bonds6

About (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15128704) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15128704
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H29ClN2O2/c1-5-20-21(16-6-9-19(28-4)10-7-16)15-17-14-18(24)8-11-22(17)26(23(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13,15H2,1-4H3/t20-,21+/m1/s1
InChIKeyKYCBMYRNAKPMTN-RTWAWAEBSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132864
1-(4-Chlorophenyl)-3-[4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582974
1-(4-chlorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122592369
1-(4-chlorophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)-2-oxopiperidin-3-yl]urea
CID 135251225
1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
1-[4-(3-Chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 690540
N-(4-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 2666115
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
Acetic acid 7-chloro-1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156256
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(2-oxopropyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14257331
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)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15128704) is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is KYCBMYRNAKPMTN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-5-20-21(16-6-9-19(28-4)10-7-16)15-17-14-18(24)8-11-22(17)26(23(20)27)13-12-25(2)3/h6-11,14,20-21H,5,12-13,15H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 400.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15128704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).