2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C20H23FN4O — CID 2907963

IUPAC2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C20H23FN4O/c1-20(2)9-15-18(16(26)10-20)17(12-5-7-13(21)8-6-12)14(11-22)19(23)25(15)24(3)4/h5-8,17H,9-10,23H2,1-4H3
InChIKeyHPABDGKALLQURB-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.04
Rot. Bonds2

About 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 2907963) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID2907963
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C20H23FN4O/c1-20(2)9-15-18(16(26)10-20)17(12-5-7-13(21)8-6-12)14(11-22)19(23)25(15)24(3)4/h5-8,17H,9-10,23H2,1-4H3
InChIKeyHPABDGKALLQURB-UHFFFAOYSA-N
XLogP3.04
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 2907963) is 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is HPABDGKALLQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-20(2)9-15-18(16(26)10-20)17(12-5-7-13(21)8-6-12)14(11-22)19(23)25(15)24(3)4/h5-8,17H,9-10,23H2,1-4H3.
What are the key properties of 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 354.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 2907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).