7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C27H32Cl2N4O3 — CID 23996433

IUPAC7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC(C)(C)CC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32Cl2N4O3/c1-27(2,3)16-25(35)33-22-8-5-17(26(36)32-11-4-9-30-10-12-32)13-21(22)31-24(34)15-23(33)19-7-6-18(28)14-20(19)29/h5-8,13-14,23,30H,4,9-12,15-16H2,1-3H3,(H,31,34)
InChIKeyVPTIPLINAMEPER-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.28
Rot. Bonds3

About 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23996433) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23996433
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC Name7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC(C)(C)CC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32Cl2N4O3/c1-27(2,3)16-25(35)33-22-8-5-17(26(36)32-11-4-9-30-10-12-32)13-21(22)31-24(34)15-23(33)19-7-6-18(28)14-20(19)29/h5-8,13-14,23,30H,4,9-12,15-16H2,1-3H3,(H,31,34)
InChIKeyVPTIPLINAMEPER-UHFFFAOYSA-N
XLogP5.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-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

7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
7-(1,4-diazepane-1-carbonyl)-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23903668
7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23769731
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23962053
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 23878935
N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23742178
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23996433) is 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CC(C)(C)CC(=O)N1c2ccc(C(=O)N3CCCNCC3)cc2NC(=O)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is VPTIPLINAMEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-27(2,3)16-25(35)33-22-8-5-17(26(36)32-11-4-9-30-10-12-32)13-21(22)31-24(34)15-23(33)19-7-6-18(28)14-20(19)29/h5-8,13-14,23,30H,4,9-12,15-16H2,1-3H3,(H,31,34).
What are the key properties of 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 531.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23996433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).