8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C27H19FN4O — CID 22224761

IUPAC8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccc(F)cc5)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C27H19FN4O/c1-18-16-32(17-29-18)23-4-2-3-21(14-23)25-15-27(33)31-26-13-20(9-12-24(26)30-25)6-5-19-7-10-22(28)11-8-19/h2-4,7-14,16-17H,15H2,1H3,(H,31,33)
InChIKeyLKAVVNWQCXGNTP-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.18
Rot. Bonds2

About 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22224761) has the molecular formula C27H19FN4O and a molecular weight of 434.47 g/mol. Its IUPAC name is 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22224761
Molecular FormulaC27H19FN4O
Molecular Weight434.47 g/mol
Exact Mass434.15
IUPAC Name8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccc(F)cc5)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C27H19FN4O/c1-18-16-32(17-29-18)23-4-2-3-21(14-23)25-15-27(33)31-26-13-20(9-12-24(26)30-25)6-5-19-7-10-22(28)11-8-19/h2-4,7-14,16-17H,15H2,1H3,(H,31,33)
InChIKeyLKAVVNWQCXGNTP-UHFFFAOYSA-N
XLogP5.18
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22224761) is 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccc(F)cc5)cc4NC(=O)C3)c2)cn1.
What is the InChIKey of 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LKAVVNWQCXGNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O/c1-18-16-32(17-29-18)23-4-2-3-21(14-23)25-15-27(33)31-26-13-20(9-12-24(26)30-25)6-5-19-7-10-22(28)11-8-19/h2-4,7-14,16-17H,15H2,1H3,(H,31,33).
What are the key properties of 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 434.47 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(4-methylimidazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22224761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).