(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C24H22FN3O2 — CID 6984294

IUPAC(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccccc2F)C1
InChIInChI=1S/C24H22FN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,19-20,27H,12-13H2,1-2H3/t19-,20?/m1/s1
InChIKeyWZZZCWWZNJGKHT-FIWHBWSRSA-N
MW403.46 g/mol
LogP4.53
Rot. Bonds2

About (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 6984294) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID6984294
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccccc2F)C1
InChIInChI=1S/C24H22FN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,19-20,27H,12-13H2,1-2H3/t19-,20?/m1/s1
InChIKeyWZZZCWWZNJGKHT-FIWHBWSRSA-N
XLogP4.53
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 91897951
(4R)-4-(4-ethylphenyl)-2-phenyl-1,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 90798525
3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
4-(2-fluorophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4662812
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
(10S)-7,7-dimethyl-10-[2-(trifluoromethyl)phenyl]-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6964986
4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
CID 91363042
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54431458
4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123876024

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 6984294) is (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccccc2F)C1.
What is the InChIKey of (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is WZZZCWWZNJGKHT-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,19-20,27H,12-13H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 403.46 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 6984294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).