8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C21H16FN3O — CID 22317818

IUPAC8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1ccc(-c2cccc(C3=Nc4ccc(F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C21H16FN3O/c1-13-5-6-16(12-23-13)14-3-2-4-15(9-14)19-11-21(26)25-20-10-17(22)7-8-18(20)24-19/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyXHIWPUDLLBNGHO-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.66
Rot. Bonds2

About 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317818) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317818
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1ccc(-c2cccc(C3=Nc4ccc(F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C21H16FN3O/c1-13-5-6-16(12-23-13)14-3-2-4-15(9-14)19-11-21(26)25-20-10-17(22)7-8-18(20)24-19/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyXHIWPUDLLBNGHO-UHFFFAOYSA-N
XLogP4.66
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317818) is 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1ccc(-c2cccc(C3=Nc4ccc(F)cc4NC(=O)C3)c2)cn1.
What is the InChIKey of 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XHIWPUDLLBNGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c1-13-5-6-16(12-23-13)14-3-2-4-15(9-14)19-11-21(26)25-20-10-17(22)7-8-18(20)24-19/h2-10,12H,11H2,1H3,(H,25,26).
What are the key properties of 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 345.38 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).