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

C32H29BrFN3O2 — CID 5062807

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc(Br)cc4F)C4=C3C(=O)CCC4)c(C)cc2C)cc1
InChIInChI=1S/C32H29BrFN3O2/c1-18-7-10-23(11-8-18)39-17-21-14-24(20(3)13-19(21)2)30-25(16-35)32(36)37(27-12-9-22(33)15-26(27)34)28-5-4-6-29(38)31(28)30/h7-15,30H,4-6,17,36H2,1-3H3
InChIKeyONNOSGNRTWIEJK-UHFFFAOYSA-N
MW586.51 g/mol
LogP7.40
Rot. Bonds5

About 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

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 (PubChem CID 5062807) has the molecular formula C32H29BrFN3O2 and a molecular weight of 586.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5062807
Molecular FormulaC32H29BrFN3O2
Molecular Weight586.51 g/mol
Exact Mass585.14
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc(Br)cc4F)C4=C3C(=O)CCC4)c(C)cc2C)cc1
InChIInChI=1S/C32H29BrFN3O2/c1-18-7-10-23(11-8-18)39-17-21-14-24(20(3)13-19(21)2)30-25(16-35)32(36)37(27-12-9-22(33)15-26(27)34)28-5-4-6-29(38)31(28)30/h7-15,30H,4-6,17,36H2,1-3H3
InChIKeyONNOSGNRTWIEJK-UHFFFAOYSA-N
XLogP7.40
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3612239
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]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3492307
2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4114072
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-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-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3536300
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-(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-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-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4616006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc(Br)cc4F)C4=C3C(=O)CCC4)c(C)cc2C)cc1.
What is the InChIKey of 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?
The InChIKey is ONNOSGNRTWIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrFN3O2/c1-18-7-10-23(11-8-18)39-17-21-14-24(20(3)13-19(21)2)30-25(16-35)32(36)37(27-12-9-22(33)15-26(27)34)28-5-4-6-29(38)31(28)30/h7-15,30H,4-6,17,36H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 586.51 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5062807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).