3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C17H15FN2O — CID 138007140

IUPAC3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C17H15FN2O/c1-11-14-10-13(18)7-8-15(14)20-17(21)16(19-11)9-12-5-3-2-4-6-12/h2-8,10,16H,9H2,1H3,(H,20,21)
InChIKeyLHZFHTUNZTXKEF-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.20
Rot. Bonds2

About 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 138007140) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID138007140
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C17H15FN2O/c1-11-14-10-13(18)7-8-15(14)20-17(21)16(19-11)9-12-5-3-2-4-6-12/h2-8,10,16H,9H2,1H3,(H,20,21)
InChIKeyLHZFHTUNZTXKEF-UHFFFAOYSA-N
XLogP3.20
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 138007140) is 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LHZFHTUNZTXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-11-14-10-13(18)7-8-15(14)20-17(21)16(19-11)9-12-5-3-2-4-6-12/h2-8,10,16H,9H2,1H3,(H,20,21).
What are the key properties of 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 282.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-fluoro-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 138007140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).