7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one

C23H26N4O4 — CID 71825604

IUPAC7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccn3)CC1)C=C2
InChIInChI=1S/C23H26N4O4/c1-30-19-13-17-6-8-27(22(28)15-18(17)14-20(19)31-2)16-23(29)26-11-9-25(10-12-26)21-5-3-4-7-24-21/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyULLPQKHUGVGHCV-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.80
Rot. Bonds5

About 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one

7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one (PubChem CID 71825604) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
PubChem CID71825604
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccn3)CC1)C=C2
InChIInChI=1S/C23H26N4O4/c1-30-19-13-17-6-8-27(22(28)15-18(17)14-20(19)31-2)16-23(29)26-11-9-25(10-12-26)21-5-3-4-7-24-21/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyULLPQKHUGVGHCV-UHFFFAOYSA-N
XLogP1.80
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 75489513
5-methoxy-2-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyridin-4-one
CID 91639229
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108949886
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 12746862
1-(2-methoxyphenyl)-3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
CID 46980979
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one (CID 71825604) is 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccn3)CC1)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one?
The InChIKey is ULLPQKHUGVGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-30-19-13-17-6-8-27(22(28)15-18(17)14-20(19)31-2)16-23(29)26-11-9-25(10-12-26)21-5-3-4-7-24-21/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one is sourced from PubChem (CID 71825604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).