2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one

C10H8ClFN2O — CID 10857165

IUPAC2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one
SMILESCN1CC(Cl)=Nc2ccc(F)cc2C1=O
InChIInChI=1S/C10H8ClFN2O/c1-14-5-9(11)13-8-3-2-6(12)4-7(8)10(14)15/h2-4H,5H2,1H3
InChIKeyVBMMLXOEDIOYJL-UHFFFAOYSA-N
MW226.64 g/mol
LogP2.18
Rot. Bonds

About 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one

2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one (PubChem CID 10857165) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one
PubChem CID10857165
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one
SMILESCN1CC(Cl)=Nc2ccc(F)cc2C1=O
InChIInChI=1S/C10H8ClFN2O/c1-14-5-9(11)13-8-3-2-6(12)4-7(8)10(14)15/h2-4H,5H2,1H3
InChIKeyVBMMLXOEDIOYJL-UHFFFAOYSA-N
XLogP2.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one (CID 10857165) is 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one is CN1CC(Cl)=Nc2ccc(F)cc2C1=O.
What is the InChIKey of 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one?
The InChIKey is VBMMLXOEDIOYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O/c1-14-5-9(11)13-8-3-2-6(12)4-7(8)10(14)15/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one?
2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one has a molecular weight of 226.64 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-4-methyl-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 10857165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).