8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H17FN4O2 — CID 22448579

IUPAC8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1
InChIInChI=1S/C24H17FN4O2/c25-19-7-2-1-6-17(19)18-11-21-22(12-23(18)30)27-20(13-24(31)28-21)15-4-3-5-16(10-15)29-9-8-26-14-29/h1-12,14,30H,13H2,(H,28,31)
InChIKeyCETJSTBZOJQTPJ-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.85
Rot. Bonds3

About 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22448579) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22448579
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1
InChIInChI=1S/C24H17FN4O2/c25-19-7-2-1-6-17(19)18-11-21-22(12-23(18)30)27-20(13-24(31)28-21)15-4-3-5-16(10-15)29-9-8-26-14-29/h1-12,14,30H,13H2,(H,28,31)
InChIKeyCETJSTBZOJQTPJ-UHFFFAOYSA-N
XLogP4.85
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22448579) is 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1.
What is the InChIKey of 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is CETJSTBZOJQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c25-19-7-2-1-6-17(19)18-11-21-22(12-23(18)30)27-20(13-24(31)28-21)15-4-3-5-16(10-15)29-9-8-26-14-29/h1-12,14,30H,13H2,(H,28,31).
What are the key properties of 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 412.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22448579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).