2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H30FN3O2 — CID 3502687

IUPAC2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)cc4)C4=C3C(=O)CCC4)c2C)cc1
InChIInChI=1S/C32H30FN3O2/c1-19-7-13-25(14-8-19)38-18-22-15-20(2)16-26(21(22)3)30-27(17-34)32(35)36(24-11-9-23(33)10-12-24)28-5-4-6-29(37)31(28)30/h7-16,30H,4-6,18,35H2,1-3H3
InChIKeyFVPCLWIUKXZNCL-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.63
Rot. Bonds5

About 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3502687) has the molecular formula C32H30FN3O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3502687
Molecular FormulaC32H30FN3O2
Molecular Weight507.61 g/mol
Exact Mass507.23
IUPAC Name2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)cc4)C4=C3C(=O)CCC4)c2C)cc1
InChIInChI=1S/C32H30FN3O2/c1-19-7-13-25(14-8-19)38-18-22-15-20(2)16-26(21(22)3)30-27(17-34)32(35)36(24-11-9-23(33)10-12-24)28-5-4-6-29(37)31(28)30/h7-16,30H,4-6,18,35H2,1-3H3
InChIKeyFVPCLWIUKXZNCL-UHFFFAOYSA-N
XLogP6.63
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3633650
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5059652
2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129942
2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523067
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-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4644622
2-amino-1-(5-chloro-2-methylphenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4246107
2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4589424
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
2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4230679
2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5055690
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3493844

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)cc4)C4=C3C(=O)CCC4)c2C)cc1.
What is the InChIKey of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FVPCLWIUKXZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O2/c1-19-7-13-25(14-8-19)38-18-22-15-20(2)16-26(21(22)3)30-27(17-34)32(35)36(24-11-9-23(33)10-12-24)28-5-4-6-29(37)31(28)30/h7-16,30H,4-6,18,35H2,1-3H3.
What are the key properties of 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 507.61 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3502687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).