2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H16F3N3O — CID 3316298

IUPAC2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccc(F)cc1
InChIInChI=1S/C22H16F3N3O/c23-13-9-7-12(8-10-13)19-14(11-26)22(27)28(17-5-2-6-18(29)20(17)19)21-15(24)3-1-4-16(21)25/h1,3-4,7-10,19H,2,5-6,27H2
InChIKeyAQWHYJLLUZFKNL-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.41
Rot. Bonds2

About 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3316298) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3316298
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccc(F)cc1
InChIInChI=1S/C22H16F3N3O/c23-13-9-7-12(8-10-13)19-14(11-26)22(27)28(17-5-2-6-18(29)20(17)19)21-15(24)3-1-4-16(21)25/h1,3-4,7-10,19H,2,5-6,27H2
InChIKeyAQWHYJLLUZFKNL-UHFFFAOYSA-N
XLogP4.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3316298) is 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccc(F)cc1.
What is the InChIKey of 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AQWHYJLLUZFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-13-9-7-12(8-10-13)19-14(11-26)22(27)28(17-5-2-6-18(29)20(17)19)21-15(24)3-1-4-16(21)25/h1,3-4,7-10,19H,2,5-6,27H2.
What are the key properties of 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 395.38 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3316298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).