8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H17FN4O — CID 22224729

IUPAC8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cccc(F)c3)cc2N1
InChIInChI=1S/C24H17FN4O/c25-19-5-1-3-16(11-19)17-7-8-21-23(13-17)28-24(30)14-22(27-21)18-4-2-6-20(12-18)29-10-9-26-15-29/h1-13,15H,14H2,(H,28,30)
InChIKeyUALITRMQXOUFBR-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.14
Rot. Bonds3

About 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22224729) has the molecular formula C24H17FN4O and a molecular weight of 396.43 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22224729
Molecular FormulaC24H17FN4O
Molecular Weight396.43 g/mol
Exact Mass396.14
IUPAC Name8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cccc(F)c3)cc2N1
InChIInChI=1S/C24H17FN4O/c25-19-5-1-3-16(11-19)17-7-8-21-23(13-17)28-24(30)14-22(27-21)18-4-2-6-20(12-18)29-10-9-26-15-29/h1-13,15H,14H2,(H,28,30)
InChIKeyUALITRMQXOUFBR-UHFFFAOYSA-N
XLogP5.14
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22224729) is 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cccc(F)c3)cc2N1.
What is the InChIKey of 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is UALITRMQXOUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O/c25-19-5-1-3-16(11-19)17-7-8-21-23(13-17)28-24(30)14-22(27-21)18-4-2-6-20(12-18)29-10-9-26-15-29/h1-13,15H,14H2,(H,28,30).
What are the key properties of 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 396.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22224729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).