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

C31H27ClFN3O2 — CID 3493844

IUPAC2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C31H27ClFN3O2/c1-18-13-20(17-38-28-12-4-3-9-25(28)32)19(2)23(14-18)29-24(16-34)31(35)36(22-8-5-7-21(33)15-22)26-10-6-11-27(37)30(26)29/h3-5,7-9,12-15,29H,6,10-11,17,35H2,1-2H3
InChIKeyHWBXUAAOSFTOQH-UHFFFAOYSA-N
MW528.03 g/mol
LogP6.98
Rot. Bonds5

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

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3493844) has the molecular formula C31H27ClFN3O2 and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3493844
Molecular FormulaC31H27ClFN3O2
Molecular Weight528.03 g/mol
Exact Mass527.18
IUPAC Name2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C31H27ClFN3O2/c1-18-13-20(17-38-28-12-4-3-9-25(28)32)19(2)23(14-18)29-24(16-34)31(35)36(22-8-5-7-21(33)15-22)26-10-6-11-27(37)30(26)29/h3-5,7-9,12-15,29H,6,10-11,17,35H2,1-2H3
InChIKeyHWBXUAAOSFTOQH-UHFFFAOYSA-N
XLogP6.98
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4091887
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277400
2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4245984
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
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4183912
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-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4589424
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3287456
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4057861
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4187212

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3493844) is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HWBXUAAOSFTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O2/c1-18-13-20(17-38-28-12-4-3-9-25(28)32)19(2)23(14-18)29-24(16-34)31(35)36(22-8-5-7-21(33)15-22)26-10-6-11-27(37)30(26)29/h3-5,7-9,12-15,29H,6,10-11,17,35H2,1-2H3.
What are the key properties of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 528.03 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3493844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).