1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C18H10F3N3O — CID 90035947

IUPAC1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C18H10F3N3O/c19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h3-7H,1-2H2,(H,23,25)
InChIKeyOLHKQOTVNIMLPV-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.34
Rot. Bonds1

About 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90035947) has the molecular formula C18H10F3N3O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90035947
Molecular FormulaC18H10F3N3O
Molecular Weight341.29 g/mol
Exact Mass341.08
IUPAC Name1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C18H10F3N3O/c19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h3-7H,1-2H2,(H,23,25)
InChIKeyOLHKQOTVNIMLPV-UHFFFAOYSA-N
XLogP3.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90035947) is 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is N#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is OLHKQOTVNIMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O/c19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h3-7H,1-2H2,(H,23,25).
What are the key properties of 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 341.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90035947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).