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

C32H28BrClFN3O2 — CID 4104724

IUPAC2-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
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C32H28BrClFN3O2/c1-17-11-18(2)23(13-20(17)16-40-29-10-8-22(34)12-19(29)3)30-24(15-36)32(37)38(26-9-7-21(33)14-25(26)35)27-5-4-6-28(39)31(27)30/h7-14,30H,4-6,16,37H2,1-3H3
InChIKeyKYLGCFLVKLMZFT-UHFFFAOYSA-N
MW620.95 g/mol
LogP8.05
Rot. Bonds5

About 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

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 (PubChem CID 4104724) has the molecular formula C32H28BrClFN3O2 and a molecular weight of 620.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4104724
Molecular FormulaC32H28BrClFN3O2
Molecular Weight620.95 g/mol
Exact Mass619.10
IUPAC Name2-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
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C32H28BrClFN3O2/c1-17-11-18(2)23(13-20(17)16-40-29-10-8-22(34)12-19(29)3)30-24(15-36)32(37)38(26-9-7-21(33)14-25(26)35)27-5-4-6-28(39)31(27)30/h7-14,30H,4-6,16,37H2,1-3H3
InChIKeyKYLGCFLVKLMZFT-UHFFFAOYSA-N
XLogP8.05
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3280102
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-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluoro-2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3383362
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3624854
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4609738
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4164673
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-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-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-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3351237
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4291823
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C.
What is the InChIKey of 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?
The InChIKey is KYLGCFLVKLMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrClFN3O2/c1-17-11-18(2)23(13-20(17)16-40-29-10-8-22(34)12-19(29)3)30-24(15-36)32(37)38(26-9-7-21(33)14-25(26)35)27-5-4-6-28(39)31(27)30/h7-14,30H,4-6,16,37H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 620.95 g/mol, XLogP of 8.05, 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-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4104724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).