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

C24H23FN4O — CID 4003809

IUPAC2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H23FN4O/c1-28(2)29-20-12-16(15-8-4-3-5-9-15)13-21(30)23(20)22(18(14-26)24(29)27)17-10-6-7-11-19(17)25/h3-11,16,22H,12-13,27H2,1-2H3
InChIKeyQQWIJKVFUPJYSH-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.80
Rot. Bonds3

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

2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4003809) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4003809
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H23FN4O/c1-28(2)29-20-12-16(15-8-4-3-5-9-15)13-21(30)23(20)22(18(14-26)24(29)27)17-10-6-7-11-19(17)25/h3-11,16,22H,12-13,27H2,1-2H3
InChIKeyQQWIJKVFUPJYSH-UHFFFAOYSA-N
XLogP3.80
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.80
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-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4003809) is 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(c1ccccc1)CC2=O.
What is the InChIKey of 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QQWIJKVFUPJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-28(2)29-20-12-16(15-8-4-3-5-9-15)13-21(30)23(20)22(18(14-26)24(29)27)17-10-6-7-11-19(17)25/h3-11,16,22H,12-13,27H2,1-2H3.
What are the key properties of 2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 402.47 g/mol, XLogP of 3.80, 3 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-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).