7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione

C28H32N2O4 — CID 70386140

IUPAC7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(=O)N(CCCN(C)C(C)c1cccc3ccccc13)CC2
InChIInChI=1S/C28H32N2O4/c1-19(22-12-7-10-20-9-5-6-11-23(20)22)29(2)14-8-15-30-16-13-21-17-25(33-3)26(34-4)18-24(21)27(31)28(30)32/h5-7,9-12,17-19H,8,13-16H2,1-4H3
InChIKeySCMZNMVHORXYAH-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.51
Rot. Bonds8

About 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione

7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione (PubChem CID 70386140) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
PubChem CID70386140
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(=O)N(CCCN(C)C(C)c1cccc3ccccc13)CC2
InChIInChI=1S/C28H32N2O4/c1-19(22-12-7-10-20-9-5-6-11-23(20)22)29(2)14-8-15-30-16-13-21-17-25(33-3)26(34-4)18-24(21)27(31)28(30)32/h5-7,9-12,17-19H,8,13-16H2,1-4H3
InChIKeySCMZNMVHORXYAH-UHFFFAOYSA-N
XLogP4.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
CID 70385548
7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 70385457
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(6-methoxy-5-methylnaphthalen-2-yl)ethyl]-N-methylpropan-1-amine
CID 19847466
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione?
The IUPAC name of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione (CID 70386140) is 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione.
What is the SMILES notation for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione?
The canonical SMILES for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione is COc1cc2c(cc1OC)C(=O)C(=O)N(CCCN(C)C(C)c1cccc3ccccc13)CC2.
What is the InChIKey of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione?
The InChIKey is SCMZNMVHORXYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19(22-12-7-10-20-9-5-6-11-23(20)22)29(2)14-8-15-30-16-13-21-17-25(33-3)26(34-4)18-24(21)27(31)28(30)32/h5-7,9-12,17-19H,8,13-16H2,1-4H3.
What are the key properties of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione?
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione has a molecular weight of 460.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione is sourced from PubChem (CID 70386140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).