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

C26H26FN3O3 — CID 4075322

IUPAC2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C26H26FN3O3/c1-3-32-18-12-13-23(33-4-2)19(14-18)24-20(15-28)26(29)30(17-10-8-16(27)9-11-17)21-6-5-7-22(31)25(21)24/h8-14,24H,3-7,29H2,1-2H3
InChIKeyPYHVEKIHUGSPOI-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.93
Rot. Bonds6

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

2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4075322) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4075322
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C26H26FN3O3/c1-3-32-18-12-13-23(33-4-2)19(14-18)24-20(15-28)26(29)30(17-10-8-16(27)9-11-17)21-6-5-7-22(31)25(21)24/h8-14,24H,3-7,29H2,1-2H3
InChIKeyPYHVEKIHUGSPOI-UHFFFAOYSA-N
XLogP4.93
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4165412
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3502687
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267128
2-amino-1-(2-ethylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5044635
2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5158904
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267541
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
(4R)-2-amino-1-(4-chlorophenyl)-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844192
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5059652

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4075322) is 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PYHVEKIHUGSPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-3-32-18-12-13-23(33-4-2)19(14-18)24-20(15-28)26(29)30(17-10-8-16(27)9-11-17)21-6-5-7-22(31)25(21)24/h8-14,24H,3-7,29H2,1-2H3.
What are the key properties of 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 447.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4075322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).