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

C29H32N2O5 — CID 14156281

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C29H32N2O5/c1-20(32)35-28-26(21-10-12-23(34-4)13-11-21)19-22-18-25(36-24-8-6-5-7-9-24)14-15-27(22)31(29(28)33)17-16-30(2)3/h5-15,18,26,28H,16-17,19H2,1-4H3/t26-,28+/m0/s1
InChIKeyBRRRJUVSUHPMLV-XTEPFMGCSA-N
MW488.58 g/mol
LogP4.65
Rot. Bonds8

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156281) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156281
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C29H32N2O5/c1-20(32)35-28-26(21-10-12-23(34-4)13-11-21)19-22-18-25(36-24-8-6-5-7-9-24)14-15-27(22)31(29(28)33)17-16-30(2)3/h5-15,18,26,28H,16-17,19H2,1-4H3/t26-,28+/m0/s1
InChIKeyBRRRJUVSUHPMLV-XTEPFMGCSA-N
XLogP4.65
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.65
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]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156281) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@@H]2Cc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is BRRRJUVSUHPMLV-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-20(32)35-28-26(21-10-12-23(34-4)13-11-21)19-22-18-25(36-24-8-6-5-7-9-24)14-15-27(22)31(29(28)33)17-16-30(2)3/h5-15,18,26,28H,16-17,19H2,1-4H3/t26-,28+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 488.58 g/mol, XLogP of 4.65, 8 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]-4-(4-methoxyphenyl)-2-oxo-7-phenoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).