4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

C16H14FN3O — CID 122525939

IUPAC4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccncc2F)c2c([nH]c1=O)CCCCC2
InChIInChI=1S/C16H14FN3O/c17-13-9-19-7-6-10(13)15-11-4-2-1-3-5-14(11)20-16(21)12(15)8-18/h6-7,9H,1-5H2,(H,20,21)
InChIKeyXHLCLQLGGMTRSM-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.72
Rot. Bonds1

About 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525939) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
PubChem CID122525939
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccncc2F)c2c([nH]c1=O)CCCCC2
InChIInChI=1S/C16H14FN3O/c17-13-9-19-7-6-10(13)15-11-4-2-1-3-5-14(11)20-16(21)12(15)8-18/h6-7,9H,1-5H2,(H,20,21)
InChIKeyXHLCLQLGGMTRSM-UHFFFAOYSA-N
XLogP2.72
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (CID 122525939) is 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(-c2ccncc2F)c2c([nH]c1=O)CCCCC2.
What is the InChIKey of 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is XHLCLQLGGMTRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-13-9-19-7-6-10(13)15-11-4-2-1-3-5-14(11)20-16(21)12(15)8-18/h6-7,9H,1-5H2,(H,20,21).
What are the key properties of 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 283.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-pyridinyl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122525939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).