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

C24H31ClN2O5 — CID 52949033

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(30-5)10-11-22(18)26(24(23)28)13-12-25(2)3;/h6-11,14,21,23H,12-13,15H2,1-5H3;1H/t21-,23+;/m0./s1
InChIKeyWEBXTIORLQRESX-ITOBZAKTSA-N
MW462.97 g/mol
LogP3.29
Rot. Bonds7

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (PubChem CID 52949033) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-7-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]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
PubChem CID52949033
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
SMILESCOc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(30-5)10-11-22(18)26(24(23)28)13-12-25(2)3;/h6-11,14,21,23H,12-13,15H2,1-5H3;1H/t21-,23+;/m0./s1
InChIKeyWEBXTIORLQRESX-ITOBZAKTSA-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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Related Compounds

[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 139642631
[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 70417408
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818
[(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
[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 57121696
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
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
[(2R,3R)-5-[2-(dimethylamino)ethyl]-8-methoxy-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10812462
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 67474688
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-7-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]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride (CID 52949033) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-7-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]-7-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]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is COc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
The InChIKey is WEBXTIORLQRESX-ITOBZAKTSA-N. The full InChI is InChI=1S/C24H30N2O5.ClH/c1-16(27)31-23-21(17-6-8-19(29-4)9-7-17)15-18-14-20(30-5)10-11-22(18)26(24(23)28)13-12-25(2)3;/h6-11,14,21,23H,12-13,15H2,1-5H3;1H/t21-,23+;/m0./s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-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]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 52949033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).