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

C23H16FN5O — CID 22224825

IUPAC8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C23H16FN5O/c24-18-7-4-15(5-8-18)16-6-9-20-22(13-16)27-23(30)14-21(26-20)17-2-1-3-19(12-17)29-11-10-25-28-29/h1-13H,14H2,(H,27,30)
InChIKeyKMKWIXWGWYUKBT-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.54
Rot. Bonds3

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

8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22224825) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22224825
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C23H16FN5O/c24-18-7-4-15(5-8-18)16-6-9-20-22(13-16)27-23(30)14-21(26-20)17-2-1-3-19(12-17)29-11-10-25-28-29/h1-13H,14H2,(H,27,30)
InChIKeyKMKWIXWGWYUKBT-UHFFFAOYSA-N
XLogP4.54
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22224825) is 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is KMKWIXWGWYUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-18-7-4-15(5-8-18)16-6-9-20-22(13-16)27-23(30)14-21(26-20)17-2-1-3-19(12-17)29-11-10-25-28-29/h1-13H,14H2,(H,27,30).
What are the key properties of 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 397.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22224825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).