1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one

C11H11F3N2O — CID 84631098

IUPAC1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCNc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2O/c1-16-9-3-2-7(11(12,13)14)6-8(9)15-5-4-10(16)17/h2-3,6,15H,4-5H2,1H3
InChIKeyWYPFXNVEJMABTK-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.48
Rot. Bonds

About 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one

1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one (PubChem CID 84631098) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one
PubChem CID84631098
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCNc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2O/c1-16-9-3-2-7(11(12,13)14)6-8(9)15-5-4-10(16)17/h2-3,6,15H,4-5H2,1H3
InChIKeyWYPFXNVEJMABTK-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one (CID 84631098) is 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one is CN1C(=O)CCNc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The InChIKey is WYPFXNVEJMABTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16-9-3-2-7(11(12,13)14)6-8(9)15-5-4-10(16)17/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84631098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).