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

C23H30N2O3 — CID 15128706

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H30N2O3/c1-16-19(17-9-11-18(27-4)12-10-17)15-20-21(7-6-8-22(20)28-5)25(23(16)26)14-13-24(2)3/h6-12,16,19H,13-15H2,1-5H3/t16-,19-/m1/s1
InChIKeyKIGPLKABIFRXMD-VQIMIIECSA-N
MW382.50 g/mol
LogP3.57
Rot. Bonds6

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15128706) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15128706
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H30N2O3/c1-16-19(17-9-11-18(27-4)12-10-17)15-20-21(7-6-8-22(20)28-5)25(23(16)26)14-13-24(2)3/h6-12,16,19H,13-15H2,1-5H3/t16-,19-/m1/s1
InChIKeyKIGPLKABIFRXMD-VQIMIIECSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
CID 9942361
2-(2-Methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 783653
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2669167
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-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11545363
(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
1-(2-Dimethylamino-1-methyl-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 14821776
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-3-ethyl-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15128704
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 15128705

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 15128706) is (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is KIGPLKABIFRXMD-VQIMIIECSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-19(17-9-11-18(27-4)12-10-17)15-20-21(7-6-8-22(20)28-5)25(23(16)26)14-13-24(2)3/h6-12,16,19H,13-15H2,1-5H3/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 382.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15128706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).