4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile

C21H16ClF2N3O — CID 174234370

IUPAC4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(C4=CCNCC4)c3F)N2)c1
InChIInChI=1S/C21H16ClF2N3O/c22-14-2-1-11(10-25)7-13(14)16-9-18(28)20-17(27-16)8-15(23)19(21(20)24)12-3-5-26-6-4-12/h1-3,7-8,16,26-27H,4-6,9H2
InChIKeyGMUYKBOOBFDMDB-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.61
Rot. Bonds2

About 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile

4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile (PubChem CID 174234370) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
PubChem CID174234370
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(C4=CCNCC4)c3F)N2)c1
InChIInChI=1S/C21H16ClF2N3O/c22-14-2-1-11(10-25)7-13(14)16-9-18(28)20-17(27-16)8-15(23)19(21(20)24)12-3-5-26-6-4-12/h1-3,7-8,16,26-27H,4-6,9H2
InChIKeyGMUYKBOOBFDMDB-UHFFFAOYSA-N
XLogP4.61
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile (CID 174234370) is 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile is N#Cc1ccc(Cl)c(C2CC(=O)c3c(cc(F)c(C4=CCNCC4)c3F)N2)c1.
What is the InChIKey of 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
The InChIKey is GMUYKBOOBFDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c22-14-2-1-11(10-25)7-13(14)16-9-18(28)20-17(27-16)8-15(23)19(21(20)24)12-3-5-26-6-4-12/h1-3,7-8,16,26-27H,4-6,9H2.
What are the key properties of 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile?
4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile has a molecular weight of 399.83 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5,7-difluoro-4-oxo-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-quinolin-2-yl]benzonitrile is sourced from PubChem (CID 174234370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).