(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H23F2N3O2 — CID 1045923

IUPAC(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H23F2N3O2/c1-25(2)11-19-22(20(31)12-25)21(14-6-4-7-15(10-14)32-3)16(13-28)24(29)30(19)23-17(26)8-5-9-18(23)27/h4-10,21H,11-12,29H2,1-3H3/t21-/m0/s1
InChIKeyYQUFMHXDKWNWEG-NRFANRHFSA-N
MW435.47 g/mol
LogP4.91
Rot. Bonds3

About (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1045923) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1045923
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H23F2N3O2/c1-25(2)11-19-22(20(31)12-25)21(14-6-4-7-15(10-14)32-3)16(13-28)24(29)30(19)23-17(26)8-5-9-18(23)27/h4-10,21H,11-12,29H2,1-3H3/t21-/m0/s1
InChIKeyYQUFMHXDKWNWEG-NRFANRHFSA-N
XLogP4.91
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045593
(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-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5322357
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
CID 23914110
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
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1253532
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(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
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1045923) is (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YQUFMHXDKWNWEG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-25(2)11-19-22(20(31)12-25)21(14-6-4-7-15(10-14)32-3)16(13-28)24(29)30(19)23-17(26)8-5-9-18(23)27/h4-10,21H,11-12,29H2,1-3H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 435.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1045923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).