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

C16H11F3N2O — CID 16795

IUPAC5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyUUBMOUNXQFMBQF-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.49
Rot. Bonds1

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

5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 16795) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID16795
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKeyUUBMOUNXQFMBQF-UHFFFAOYSA-N
XLogP3.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 16795) is 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is UUBMOUNXQFMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22).
What are the key properties of 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 304.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 16795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).