5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C21H16F3N3O — CID 129117191

IUPAC5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(C(F)(F)F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-6-15(17)20(26)8-9-20)14-5-7-18(25-12-14)21(22,23)24/h2-7,10-12H,8-9H2,1H3
InChIKeyXHUNHOKUOADPCY-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.63
Rot. Bonds1

About 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117191) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129117191
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(C(F)(F)F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-6-15(17)20(26)8-9-20)14-5-7-18(25-12-14)21(22,23)24/h2-7,10-12H,8-9H2,1H3
InChIKeyXHUNHOKUOADPCY-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

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Related Compounds

9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116923
5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116913
9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116976
9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
CID 163479665
9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116979
9'-bromo-10'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116896
9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140689
9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one
CID 129117089
5-[6-(trifluoromethyl)-3-pyridinyl]pyridin-3-amine
CID 72859012
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117022

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129117191) is 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(-c3ccc(C(F)(F)F)nc3)ccc2C12CC2.
What is the InChIKey of 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is XHUNHOKUOADPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-26-19(28)16-3-2-10-27(16)17-11-13(4-6-15(17)20(26)8-9-20)14-5-7-18(25-12-14)21(22,23)24/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-[6-(trifluoromethyl)-3-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'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).