6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C16H9ClF4N2O — CID 162346313

IUPAC6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2c(ccc(C(F)(F)F)c2Cl)N1
InChIInChI=1S/C16H9ClF4N2O/c17-14-9(16(19,20)21)5-6-11-13(14)15(22-7-12(24)23-11)8-3-1-2-4-10(8)18/h1-6H,7H2,(H,23,24)
InChIKeyNUVHPFVWHYMDHC-UHFFFAOYSA-N
MW356.71 g/mol
LogP4.29
Rot. Bonds1

About 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 162346313) has the molecular formula C16H9ClF4N2O and a molecular weight of 356.71 g/mol. Its IUPAC name is 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID162346313
Molecular FormulaC16H9ClF4N2O
Molecular Weight356.71 g/mol
Exact Mass356.03
IUPAC Name6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2c(ccc(C(F)(F)F)c2Cl)N1
InChIInChI=1S/C16H9ClF4N2O/c17-14-9(16(19,20)21)5-6-11-13(14)15(22-7-12(24)23-11)8-3-1-2-4-10(8)18/h1-6H,7H2,(H,23,24)
InChIKeyNUVHPFVWHYMDHC-UHFFFAOYSA-N
XLogP4.29
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 162346313) is 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2F)c2c(ccc(C(F)(F)F)c2Cl)N1.
What is the InChIKey of 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NUVHPFVWHYMDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N2O/c17-14-9(16(19,20)21)5-6-11-13(14)15(22-7-12(24)23-11)8-3-1-2-4-10(8)18/h1-6H,7H2,(H,23,24).
What are the key properties of 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 356.71 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 162346313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).