(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H23BrFN3O3 — CID 1254295

IUPAC(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1O
InChIInChI=1S/C25H23BrFN3O3/c1-25(2)10-18-23(20(32)11-25)22(13-4-7-21(33-3)19(31)8-13)15(12-28)24(29)30(18)17-6-5-14(26)9-16(17)27/h4-9,22,31H,10-11,29H2,1-3H3/t22-/m1/s1
InChIKeyWKVNXQWJESOJLP-JOCHJYFZSA-N
MW512.38 g/mol
LogP5.24
Rot. Bonds3

About (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1254295) has the molecular formula C25H23BrFN3O3 and a molecular weight of 512.38 g/mol. Its IUPAC name is (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1254295
Molecular FormulaC25H23BrFN3O3
Molecular Weight512.38 g/mol
Exact Mass511.09
IUPAC Name(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1O
InChIInChI=1S/C25H23BrFN3O3/c1-25(2)10-18-23(20(32)11-25)22(13-4-7-21(33-3)19(31)8-13)15(12-28)24(29)30(18)17-6-5-14(26)9-16(17)27/h4-9,22,31H,10-11,29H2,1-3H3/t22-/m1/s1
InChIKeyWKVNXQWJESOJLP-JOCHJYFZSA-N
XLogP5.24
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254152
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
(4R)-2-amino-1-(2,6-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045928
2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3443967
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254185
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5036060
2-amino-1-(4-bromo-2-fluorophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4171061
(4R)-2-amino-1-(4-bromo-2-methylphenyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40738231
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1254295) is (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1O.
What is the InChIKey of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is WKVNXQWJESOJLP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23BrFN3O3/c1-25(2)10-18-23(20(32)11-25)22(13-4-7-21(33-3)19(31)8-13)15(12-28)24(29)30(18)17-6-5-14(26)9-16(17)27/h4-9,22,31H,10-11,29H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 512.38 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1254295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).