6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C10H11FN2O — CID 83818424

IUPAC6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2cccc(F)c2N1
InChIInChI=1S/C10H11FN2O/c1-6-5-9(14)13-8-4-2-3-7(11)10(8)12-6/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyRRGQYNGBYKAZOE-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.97
Rot. Bonds

About 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 83818424) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID83818424
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2cccc(F)c2N1
InChIInChI=1S/C10H11FN2O/c1-6-5-9(14)13-8-4-2-3-7(11)10(8)12-6/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKeyRRGQYNGBYKAZOE-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 83818424) is 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2cccc(F)c2N1.
What is the InChIKey of 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is RRGQYNGBYKAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-6-5-9(14)13-8-4-2-3-7(11)10(8)12-6/h2-4,6,12H,5H2,1H3,(H,13,14).
What are the key properties of 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 194.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 83818424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).