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

C31H27BrFN3O2 — CID 3492307

IUPAC2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C31H27BrFN3O2/c1-18-13-19(2)25(14-20(18)17-38-24-11-9-21(32)10-12-24)29-26(16-34)31(35)36(23-6-3-5-22(33)15-23)27-7-4-8-28(37)30(27)29/h3,5-6,9-15,29H,4,7-8,17,35H2,1-2H3
InChIKeyLMZVIKMLUPUTSO-UHFFFAOYSA-N
MW572.48 g/mol
LogP7.09
Rot. Bonds5

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

2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3492307) has the molecular formula C31H27BrFN3O2 and a molecular weight of 572.48 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3492307
Molecular FormulaC31H27BrFN3O2
Molecular Weight572.48 g/mol
Exact Mass571.13
IUPAC Name2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C31H27BrFN3O2/c1-18-13-19(2)25(14-20(18)17-38-24-11-9-21(32)10-12-24)29-26(16-34)31(35)36(23-6-3-5-22(33)15-23)27-7-4-8-28(37)30(27)29/h3,5-6,9-15,29H,4,7-8,17,35H2,1-2H3
InChIKeyLMZVIKMLUPUTSO-UHFFFAOYSA-N
XLogP7.09
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4585898
2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5062807
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-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4616006
2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3679143
2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4278676
2-amino-1-(3-chloro-2-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3271373
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-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5139516
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-(4-bromo-2-fluorophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4104724

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3492307) is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1COc1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LMZVIKMLUPUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrFN3O2/c1-18-13-19(2)25(14-20(18)17-38-24-11-9-21(32)10-12-24)29-26(16-34)31(35)36(23-6-3-5-22(33)15-23)27-7-4-8-28(37)30(27)29/h3,5-6,9-15,29H,4,7-8,17,35H2,1-2H3.
What are the key properties of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 572.48 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3492307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).