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

C23H20FN3O3 — CID 4276801

IUPAC2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C23H20FN3O3/c1-30-20-11-13(9-10-18(20)28)21-14(12-25)23(26)27(16-6-3-2-5-15(16)24)17-7-4-8-19(29)22(17)21/h2-3,5-6,9-11,21,28H,4,7-8,26H2,1H3
InChIKeyWYYCVRZZAODBOZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.84
Rot. Bonds3

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

2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4276801) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4276801
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C23H20FN3O3/c1-30-20-11-13(9-10-18(20)28)21-14(12-25)23(26)27(16-6-3-2-5-15(16)24)17-7-4-8-19(29)22(17)21/h2-3,5-6,9-11,21,28H,4,7-8,26H2,1H3
InChIKeyWYYCVRZZAODBOZ-UHFFFAOYSA-N
XLogP3.84
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4132733
2-amino-1-(2-chloro-3-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3583596
2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4230709
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
(4R)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2201078
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
(4R)-2-amino-1-(2,6-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045928
(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035865
(4S)-2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249275
(4R)-2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249277
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
(4S)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1337413

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4276801) is 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WYYCVRZZAODBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-30-20-11-13(9-10-18(20)28)21-14(12-25)23(26)27(16-6-3-2-5-15(16)24)17-7-4-8-19(29)22(17)21/h2-3,5-6,9-11,21,28H,4,7-8,26H2,1H3.
What are the key properties of 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 405.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).