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

C23H29ClN2O4 — CID 14156250

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-16(26)29-22-20(17-9-11-19(28-4)12-10-17)15-18-7-5-6-8-21(18)25(23(22)27)14-13-24(2)3;/h5-12,20,22H,13-15H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyJYLISTAVUXUWHE-IKGOIYPNSA-N
MW432.95 g/mol
LogP3.28
Rot. Bonds6

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (PubChem CID 14156250) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
PubChem CID14156250
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-16(26)29-22-20(17-9-11-19(28-4)12-10-17)15-18-7-5-6-8-21(18)25(23(22)27)14-13-24(2)3;/h5-12,20,22H,13-15H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyJYLISTAVUXUWHE-IKGOIYPNSA-N
XLogP3.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (CID 14156250) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
The InChIKey is JYLISTAVUXUWHE-IKGOIYPNSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-16(26)29-22-20(17-9-11-19(28-4)12-10-17)15-18-7-5-6-8-21(18)25(23(22)27)14-13-24(2)3;/h5-12,20,22H,13-15H2,1-4H3;1H/t20-,22+;/m0./s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 14156250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).