[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride

C24H31ClN2O5 — CID 52947782

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-19(17-9-11-18(29-4)12-10-17)15-20-21(7-6-8-22(20)30-5)26(24(23)28)14-13-25(2)3;/h6-12,19,23H,13-15H2,1-5H3;1H/t19-,23+;/m0./s1
InChIKeyMSRWRWLGKHLUON-ADMBKAPUSA-N
MW462.97 g/mol
LogP3.29
Rot. Bonds7

About [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride

[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (PubChem CID 52947782) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-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]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
PubChem CID52947782
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-19(17-9-11-18(29-4)12-10-17)15-20-21(7-6-8-22(20)30-5)26(24(23)28)14-13-25(2)3;/h6-12,19,23H,13-15H2,1-5H3;1H/t19-,23+;/m0./s1
InChIKeyMSRWRWLGKHLUON-ADMBKAPUSA-N
XLogP3.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-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]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (CID 52947782) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-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]-6-methoxy-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]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
The InChIKey is MSRWRWLGKHLUON-ADMBKAPUSA-N. The full InChI is InChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-19(17-9-11-18(29-4)12-10-17)15-20-21(7-6-8-22(20)30-5)26(24(23)28)14-13-25(2)3;/h6-12,19,23H,13-15H2,1-5H3;1H/t19-,23+;/m0./s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride has a molecular weight of 462.97 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 52947782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).