4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C31H25N5O2 — CID 22448634

IUPAC4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CCN(c2cc3c(cc2C#Cc2ccccc2)NC(=O)CC(c2cccc(-n4ccnc4)c2)=N3)CC1
InChIInChI=1S/C31H25N5O2/c37-26-11-14-35(15-12-26)30-19-29-28(18-24(30)10-9-22-5-2-1-3-6-22)34-31(38)20-27(33-29)23-7-4-8-25(17-23)36-16-13-32-21-36/h1-8,13,16-19,21H,11-12,14-15,20H2,(H,34,38)
InChIKeyNXDQSYYEQJJESV-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.90
Rot. Bonds3

About 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22448634) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22448634
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Name4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CCN(c2cc3c(cc2C#Cc2ccccc2)NC(=O)CC(c2cccc(-n4ccnc4)c2)=N3)CC1
InChIInChI=1S/C31H25N5O2/c37-26-11-14-35(15-12-26)30-19-29-28(18-24(30)10-9-22-5-2-1-3-6-22)34-31(38)20-27(33-29)23-7-4-8-25(17-23)36-16-13-32-21-36/h1-8,13,16-19,21H,11-12,14-15,20H2,(H,34,38)
InChIKeyNXDQSYYEQJJESV-UHFFFAOYSA-N
XLogP4.90
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-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-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18613404
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22448830
4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224730
4-[3-[5-[(dimethylamino)methyl]triazol-1-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548810
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22762348
4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548838
7-[methyl(2-methylpropyl)amino]-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613493
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
9-(3-imidazol-1-ylphenyl)-3,6-diphenylcarbazole
CID 175102153

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22448634) is 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CCN(c2cc3c(cc2C#Cc2ccccc2)NC(=O)CC(c2cccc(-n4ccnc4)c2)=N3)CC1.
What is the InChIKey of 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is NXDQSYYEQJJESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2/c37-26-11-14-35(15-12-26)30-19-29-28(18-24(30)10-9-22-5-2-1-3-6-22)34-31(38)20-27(33-29)23-7-4-8-25(17-23)36-16-13-32-21-36/h1-8,13,16-19,21H,11-12,14-15,20H2,(H,34,38).
What are the key properties of 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 499.57 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22448634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).