5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C21H16F3N3O — CID 129116956

IUPAC5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccnc(C(F)(F)F)c3)ccc2C12CC2
InChIInChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-5-15(17)20(26)7-8-20)14-6-9-25-18(12-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3
InChIKeyWXKWLEAIZFACPJ-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.63
Rot. Bonds1

About 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116956) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116956
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccnc(C(F)(F)F)c3)ccc2C12CC2
InChIInChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-5-15(17)20(26)7-8-20)14-6-9-25-18(12-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3
InChIKeyWXKWLEAIZFACPJ-UHFFFAOYSA-N
XLogP4.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-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 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116956) is 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(-c3ccnc(C(F)(F)F)c3)ccc2C12CC2.
What is the InChIKey of 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is WXKWLEAIZFACPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-5-15(17)20(26)7-8-20)14-6-9-25-18(12-14)21(22,23)24/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 383.37 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-[2-(trifluoromethyl)-4-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).