3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C24H25Cl2N3O4 — CID 75489513

IUPAC3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(Cl)c(Cl)c3)CC1)C=C2
InChIInChI=1S/C24H25Cl2N3O4/c1-32-21-11-16-5-6-29(23(30)13-17(16)12-22(21)33-2)15-24(31)28-9-7-27(8-10-28)18-3-4-19(25)20(26)14-18/h3-6,11-12,14H,7-10,13,15H2,1-2H3
InChIKeyTXMXSWYVWBAWQB-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 75489513) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID75489513
Molecular FormulaC24H25Cl2N3O4
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Name3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(Cl)c(Cl)c3)CC1)C=C2
InChIInChI=1S/C24H25Cl2N3O4/c1-32-21-11-16-5-6-29(23(30)13-17(16)12-22(21)33-2)15-24(31)28-9-7-27(8-10-28)18-3-4-19(25)20(26)14-18/h3-6,11-12,14H,7-10,13,15H2,1-2H3
InChIKeyTXMXSWYVWBAWQB-UHFFFAOYSA-N
XLogP3.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one with MolForge

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Related Compounds

7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
CID 71825604
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
2-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2,5-dimethoxyphenyl)pyridazin-3-one
CID 121052281
7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
CID 97488818
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 121050754
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97488182
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 75489513) is 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(Cl)c(Cl)c3)CC1)C=C2.
What is the InChIKey of 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is TXMXSWYVWBAWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4/c1-32-21-11-16-5-6-29(23(30)13-17(16)12-22(21)33-2)15-24(31)28-9-7-27(8-10-28)18-3-4-19(25)20(26)14-18/h3-6,11-12,14H,7-10,13,15H2,1-2H3.
What are the key properties of 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 490.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 75489513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).