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

C23H27ClN2O4 — CID 14156257

IUPAC[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-5-8-19(29-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m1/s1
InChIKeyDFJKLTLXNZYVRM-IRLDBZIGSA-N
MW430.93 g/mol
LogP3.51
Rot. Bonds6

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

[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156257) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156257
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-5-8-19(29-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m1/s1
InChIKeyDFJKLTLXNZYVRM-IRLDBZIGSA-N
XLogP3.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 139642631
[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 52949033
[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 70417408
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477
(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54430867
7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 70404046
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564
[8-chloro-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593424
N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
CID 14277620
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156257) is [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is DFJKLTLXNZYVRM-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-5-8-19(29-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 430.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).