4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C17H14F2N2O — CID 4242270

IUPAC4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2c(F)cccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C17H14F2N2O/c1-9-10(8-20)15(16-11(18)4-2-5-12(16)19)17-13(21-9)6-3-7-14(17)22/h2,4-5,15,21H,3,6-7H2,1H3
InChIKeyPRWIQLBCOGDGSW-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.46
Rot. Bonds1

About 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4242270) has the molecular formula C17H14F2N2O and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4242270
Molecular FormulaC17H14F2N2O
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2c(F)cccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C17H14F2N2O/c1-9-10(8-20)15(16-11(18)4-2-5-12(16)19)17-13(21-9)6-3-7-14(17)22/h2,4-5,15,21H,3,6-7H2,1H3
InChIKeyPRWIQLBCOGDGSW-UHFFFAOYSA-N
XLogP3.46
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4242270) is 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)C(c2c(F)cccc2F)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is PRWIQLBCOGDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O/c1-9-10(8-20)15(16-11(18)4-2-5-12(16)19)17-13(21-9)6-3-7-14(17)22/h2,4-5,15,21H,3,6-7H2,1H3.
What are the key properties of 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 300.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4242270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).