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

C29H29FN4O3 — CID 23769731

IUPAC7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H29FN4O3/c1-19-6-8-20(9-7-19)26-18-27(35)32-24-17-22(28(36)33-14-3-12-31-13-15-33)10-11-25(24)34(26)29(37)21-4-2-5-23(30)16-21/h2,4-11,16-17,26,31H,3,12-15,18H2,1H3,(H,32,35)
InChIKeyKIIKQXGZSYIHIN-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.30
Rot. Bonds3

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

7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23769731) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23769731
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H29FN4O3/c1-19-6-8-20(9-7-19)26-18-27(35)32-24-17-22(28(36)33-14-3-12-31-13-15-33)10-11-25(24)34(26)29(37)21-4-2-5-23(30)16-21/h2,4-11,16-17,26,31H,3,12-15,18H2,1H3,(H,32,35)
InChIKeyKIIKQXGZSYIHIN-UHFFFAOYSA-N
XLogP4.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-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

1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23962053
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)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
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
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119418191
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23769731) is 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is KIIKQXGZSYIHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-19-6-8-20(9-7-19)26-18-27(35)32-24-17-22(28(36)33-14-3-12-31-13-15-33)10-11-25(24)34(26)29(37)21-4-2-5-23(30)16-21/h2,4-11,16-17,26,31H,3,12-15,18H2,1H3,(H,32,35).
What are the key properties of 7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 500.57 g/mol, XLogP of 4.30, 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)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23769731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).