2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C23H19FN2 — CID 122525972

IUPAC2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc(F)c2)nc2c(c1-c1ccccc1)CCCCC2
InChIInChI=1S/C23H19FN2/c24-18-11-7-10-17(14-18)23-20(15-25)22(16-8-3-1-4-9-16)19-12-5-2-6-13-21(19)26-23/h1,3-4,7-11,14H,2,5-6,12-13H2
InChIKeyXJIWVTDLXGUBSD-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.70
Rot. Bonds2

About 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525972) has the molecular formula C23H19FN2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID122525972
Molecular FormulaC23H19FN2
Molecular Weight342.42 g/mol
Exact Mass342.15
IUPAC Name2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc(F)c2)nc2c(c1-c1ccccc1)CCCCC2
InChIInChI=1S/C23H19FN2/c24-18-11-7-10-17(14-18)23-20(15-25)22(16-8-3-1-4-9-16)19-12-5-2-6-13-21(19)26-23/h1,3-4,7-11,14H,2,5-6,12-13H2
InChIKeyXJIWVTDLXGUBSD-UHFFFAOYSA-N
XLogP5.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122525972) is 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(-c2cccc(F)c2)nc2c(c1-c1ccccc1)CCCCC2.
What is the InChIKey of 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is XJIWVTDLXGUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2/c24-18-11-7-10-17(14-18)23-20(15-25)22(16-8-3-1-4-9-16)19-12-5-2-6-13-21(19)26-23/h1,3-4,7-11,14H,2,5-6,12-13H2.
What are the key properties of 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).