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

C26H25BrFN3O3 — CID 1254152

IUPAC(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C26H25BrFN3O3/c1-26(2)11-19-24(20(32)12-26)23(14-5-8-21(33-3)22(9-14)34-4)16(13-29)25(30)31(19)18-7-6-15(27)10-17(18)28/h5-10,23H,11-12,30H2,1-4H3/t23-/m1/s1
InChIKeyHSGWLTRQGUVUQN-HSZRJFAPSA-N
MW526.41 g/mol
LogP5.55
Rot. Bonds4

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

(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1254152) has the molecular formula C26H25BrFN3O3 and a molecular weight of 526.41 g/mol. Its IUPAC name is (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1254152
Molecular FormulaC26H25BrFN3O3
Molecular Weight526.41 g/mol
Exact Mass525.11
IUPAC Name(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C26H25BrFN3O3/c1-26(2)11-19-24(20(32)12-26)23(14-5-8-21(33-3)22(9-14)34-4)16(13-29)25(30)31(19)18-7-6-15(27)10-17(18)28/h5-10,23H,11-12,30H2,1-4H3/t23-/m1/s1
InChIKeyHSGWLTRQGUVUQN-HSZRJFAPSA-N
XLogP5.55
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-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
(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
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3324795
(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-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
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
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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1254152) is (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is HSGWLTRQGUVUQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25BrFN3O3/c1-26(2)11-19-24(20(32)12-26)23(14-5-8-21(33-3)22(9-14)34-4)16(13-29)25(30)31(19)18-7-6-15(27)10-17(18)28/h5-10,23H,11-12,30H2,1-4H3/t23-/m1/s1.
What are the key properties of (4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 526.41 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 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-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1254152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).