5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

C16H11F3N4O — CID 168756907

IUPAC5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCCN1C(=O)Nc2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C16H11F3N4O/c1-2-23-14-12(6-10(8-21-14)16(17,18)19)11-4-3-9(7-20)5-13(11)22-15(23)24/h3-6,8H,2H2,1H3,(H,22,24)
InChIKeyANRPGFRTXSTLEN-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.01
Rot. Bonds1

About 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (PubChem CID 168756907) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.

Molecular Properties

Compound Name5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
PubChem CID168756907
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCCN1C(=O)Nc2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C16H11F3N4O/c1-2-23-14-12(6-10(8-21-14)16(17,18)19)11-4-3-9(7-20)5-13(11)22-15(23)24/h3-6,8H,2H2,1H3,(H,22,24)
InChIKeyANRPGFRTXSTLEN-UHFFFAOYSA-N
XLogP4.01
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile 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 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The IUPAC name of 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (CID 168756907) is 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.
What is the SMILES notation for 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The canonical SMILES for 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is CCN1C(=O)Nc2cc(C#N)ccc2-c2cc(C(F)(F)F)cnc21.
What is the InChIKey of 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The InChIKey is ANRPGFRTXSTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c1-2-23-14-12(6-10(8-21-14)16(17,18)19)11-4-3-9(7-20)5-13(11)22-15(23)24/h3-6,8H,2H2,1H3,(H,22,24).
What are the key properties of 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile has a molecular weight of 332.29 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is sourced from PubChem (CID 168756907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).