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

C24H30N2O5 — CID 15106811

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O5/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/t19-,23+/m0/s1
InChIKeyGWUJJNKHFAVIBE-WMZHIEFXSA-N
MW426.51 g/mol
LogP2.87
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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 15106811) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 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.

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
PubChem CID15106811
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H30N2O5/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/t19-,23+/m0/s1
InChIKeyGWUJJNKHFAVIBE-WMZHIEFXSA-N
XLogP2.87
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.87
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?
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 (CID 15106811) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
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?
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 is COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
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?
The InChIKey is GWUJJNKHFAVIBE-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H30N2O5/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/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?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-6-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 426.51 g/mol, XLogP of 2.87, 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 is sourced from PubChem (CID 15106811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).