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

C25H17FN4O — CID 22317433

IUPAC8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cncnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIInChI=1S/C25H17FN4O/c26-21-7-2-1-6-20(21)17-8-9-22-24(11-17)30-25(31)12-23(29-22)18-5-3-4-16(10-18)19-13-27-15-28-14-19/h1-11,13-15H,12H2,(H,30,31)
InChIKeyVBTRNVBPGJSEAM-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.41
Rot. Bonds3

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

8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317433) has the molecular formula C25H17FN4O and a molecular weight of 408.44 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317433
Molecular FormulaC25H17FN4O
Molecular Weight408.44 g/mol
Exact Mass408.14
IUPAC Name8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cncnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIInChI=1S/C25H17FN4O/c26-21-7-2-1-6-20(21)17-8-9-22-24(11-17)30-25(31)12-23(29-22)18-5-3-4-16(10-18)19-13-27-15-28-14-19/h1-11,13-15H,12H2,(H,30,31)
InChIKeyVBTRNVBPGJSEAM-UHFFFAOYSA-N
XLogP5.41
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
CID 67361679
2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
CID 91410445
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317822
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317780
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22224886
8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317487
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317894
4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 135768198

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317433) is 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3cncnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1.
What is the InChIKey of 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is VBTRNVBPGJSEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O/c26-21-7-2-1-6-20(21)17-8-9-22-24(11-17)30-25(31)12-23(29-22)18-5-3-4-16(10-18)19-13-27-15-28-14-19/h1-11,13-15H,12H2,(H,30,31).
What are the key properties of 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 408.44 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).