1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C19H12F3N3O — CID 90036060

IUPAC1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cccc(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)14-3-1-2-12(8-14)15-7-11(10-23)6-13-9-16-18(26)24-4-5-25(16)17(13)15/h1-3,6-9H,4-5H2,(H,24,26)
InChIKeyCBQRRIVSVBHJBL-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.94
Rot. Bonds1

About 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90036060) has the molecular formula C19H12F3N3O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90036060
Molecular FormulaC19H12F3N3O
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cccc(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)14-3-1-2-12(8-14)15-7-11(10-23)6-13-9-16-18(26)24-4-5-25(16)17(13)15/h1-3,6-9H,4-5H2,(H,24,26)
InChIKeyCBQRRIVSVBHJBL-UHFFFAOYSA-N
XLogP3.94
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035902
1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035947
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 118341184
7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035929
7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 157327908
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 72698972
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 90035894
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035836
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
2-oxo-6-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656842

Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90036060) is 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is N#Cc1cc(-c2cccc(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is CBQRRIVSVBHJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O/c20-19(21,22)14-3-1-2-12(8-14)15-7-11(10-23)6-13-9-16-18(26)24-4-5-25(16)17(13)15/h1-3,6-9H,4-5H2,(H,24,26).
What are the key properties of 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 355.32 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).