(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

C25H20FN3O2 — CID 139073165

IUPAC(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)[C@@H]2c2ccc(F)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C25H20FN3O2/c1-25(2)11-19-22(20(30)12-25)21(14-7-9-15(26)10-8-14)17(13-27)23-28-24(31)16-5-3-4-6-18(16)29(19)23/h3-10,21H,11-12H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyOSGWJGXOEKHASW-NRFANRHFSA-N
MW413.45 g/mol
LogP4.55
Rot. Bonds1

About (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (PubChem CID 139073165) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
PubChem CID139073165
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)[C@@H]2c2ccc(F)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C25H20FN3O2/c1-25(2)11-19-22(20(30)12-25)21(14-7-9-15(26)10-8-14)17(13-27)23-28-24(31)16-5-3-4-6-18(16)29(19)23/h3-10,21H,11-12H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyOSGWJGXOEKHASW-NRFANRHFSA-N
XLogP4.55
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethylformamide;(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 139073164
5-amino-8-(4-chlorophenyl)-11,11-dimethyl-9-oxo-10,12-dihydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile
CID 3429442
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
(1E)-5-(4-fluorophenyl)-1-hydrazinylidene-8,8-dimethyl-6-oxo-7,9-dihydro-5H-[1,3]thiazolo[3,2-a]quinoline-4-carbonitrile
CID 171979416
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
2-amino-4-(4-fluorophenyl)-7,7-dimethyl-1-morpholin-4-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3280278
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
10-cyclopropyl-9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 11668641
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The IUPAC name of (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (CID 139073165) is (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.
What is the SMILES notation for (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The canonical SMILES for (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)[C@@H]2c2ccc(F)cc2)NC(=O)c2ccccc21.
What is the InChIKey of (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The InChIKey is OSGWJGXOEKHASW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-25(2)11-19-22(20(30)12-25)21(14-7-9-15(26)10-8-14)17(13-27)23-28-24(31)16-5-3-4-6-18(16)29(19)23/h3-10,21H,11-12H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
(8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile has a molecular weight of 413.45 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,10,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 139073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).