6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

C16H13ClFN3O — CID 166250761

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c([nH]c1=O)CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C16H13ClFN3O/c17-13-2-1-3-14(18)12(13)9-21-5-4-15-11(8-21)6-10(7-19)16(22)20-15/h1-3,6H,4-5,8-9H2,(H,20,22)
InChIKeySFVVJGGDBRMAIX-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.60
Rot. Bonds2

About 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (PubChem CID 166250761) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
PubChem CID166250761
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c([nH]c1=O)CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C16H13ClFN3O/c17-13-2-1-3-14(18)12(13)9-21-5-4-15-11(8-21)6-10(7-19)16(22)20-15/h1-3,6H,4-5,8-9H2,(H,20,22)
InChIKeySFVVJGGDBRMAIX-UHFFFAOYSA-N
XLogP2.60
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (CID 166250761) is 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is N#Cc1cc2c([nH]c1=O)CCN(Cc1c(F)cccc1Cl)C2.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The InChIKey is SFVVJGGDBRMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-13-2-1-3-14(18)12(13)9-21-5-4-15-11(8-21)6-10(7-19)16(22)20-15/h1-3,6H,4-5,8-9H2,(H,20,22).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile has a molecular weight of 317.75 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166250761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).