4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile

C21H16F2N2O — CID 126661751

IUPAC4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccc(F)cc3F)c1)CC1CCNC(=O)C(=C2)C1
InChIInChI=1S/C21H16F2N2O/c22-16-1-2-17(20(23)10-16)19-8-13(11-24)6-14-9-15-5-12(7-18(14)19)3-4-25-21(15)26/h1-2,6,8-10,12H,3-5,7H2,(H,25,26)
InChIKeyMLSWGIOAPYYOEQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.97
Rot. Bonds1

About 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile

4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile (PubChem CID 126661751) has the molecular formula C21H16F2N2O and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
PubChem CID126661751
Molecular FormulaC21H16F2N2O
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
SMILESN#Cc1cc2c(c(-c3ccc(F)cc3F)c1)CC1CCNC(=O)C(=C2)C1
InChIInChI=1S/C21H16F2N2O/c22-16-1-2-17(20(23)10-16)19-8-13(11-24)6-14-9-15-5-12(7-18(14)19)3-4-25-21(15)26/h1-2,6,8-10,12H,3-5,7H2,(H,25,26)
InChIKeyMLSWGIOAPYYOEQ-UHFFFAOYSA-N
XLogP3.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The IUPAC name of 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile (CID 126661751) is 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile.
What is the SMILES notation for 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The canonical SMILES for 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile is N#Cc1cc2c(c(-c3ccc(F)cc3F)c1)CC1CCNC(=O)C(=C2)C1.
What is the InChIKey of 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
The InChIKey is MLSWGIOAPYYOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O/c22-16-1-2-17(20(23)10-16)19-8-13(11-24)6-14-9-15-5-12(7-18(14)19)3-4-25-21(15)26/h1-2,6,8-10,12H,3-5,7H2,(H,25,26).
What are the key properties of 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile?
4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-11-oxo-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile is sourced from PubChem (CID 126661751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).