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

C23H27N3O6 — CID 15167071

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27N3O6/c1-15(27)32-22-18(16-8-10-17(31-4)11-9-16)14-19-20(6-5-7-21(19)26(29)30)25(23(22)28)13-12-24(2)3/h5-11,18,22H,12-14H2,1-4H3/t18-,22+/m0/s1
InChIKeyDNGRBKGBPLWGQC-PGRDOPGGSA-N
MW441.48 g/mol
LogP2.77
Rot. Bonds7

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 15167071) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID15167071
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27N3O6/c1-15(27)32-22-18(16-8-10-17(31-4)11-9-16)14-19-20(6-5-7-21(19)26(29)30)25(23(22)28)13-12-24(2)3/h5-11,18,22H,12-14H2,1-4H3/t18-,22+/m0/s1
InChIKeyDNGRBKGBPLWGQC-PGRDOPGGSA-N
XLogP2.77
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 15167071) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@@H]2Cc3c(cccc3[N+](=O)[O-])N(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)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is DNGRBKGBPLWGQC-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-15(27)32-22-18(16-8-10-17(31-4)11-9-16)14-19-20(6-5-7-21(19)26(29)30)25(23(22)28)13-12-24(2)3/h5-11,18,22H,12-14H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 441.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 15167071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).