(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

C22H16FN3O2 — CID 7339747

IUPAC(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESO=C1C[C@@H](c2ccc(F)cc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C22H16FN3O2/c23-15-8-6-13(7-9-15)14-10-17-18(19(27)11-14)12-24-21-20(17)22(28)26(25-21)16-4-2-1-3-5-16/h1-9,12,14H,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyMBTDRCJQELHSLO-AWEZNQCLSA-N
MW373.39 g/mol
LogP3.77
Rot. Bonds2

About (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (PubChem CID 7339747) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
PubChem CID7339747
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESO=C1C[C@@H](c2ccc(F)cc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C22H16FN3O2/c23-15-8-6-13(7-9-15)14-10-17-18(19(27)11-14)12-24-21-20(17)22(28)26(25-21)16-4-2-1-3-5-16/h1-9,12,14H,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyMBTDRCJQELHSLO-AWEZNQCLSA-N
XLogP3.77
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-(4-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7647629
(8R)-8-(2-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178199
(8S)-8-methyl-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178197
(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41063252
(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 135896273
(7Z)-7-(dimethylaminomethylidene)-2-phenyl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-3H-pyrazolo[3,4-c]isoquinoline-1,6-dione
CID 17147988
8,8-dimethyl-2-phenyl-3,6,7,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-one
CID 9350282
8-(4-fluorophenyl)-2-pyridin-3-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505847
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
8-(4-methylphenyl)-2-phenyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505822
8-(4-fluorophenyl)-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505880
(7S)-2-(4-fluoroanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 1389056

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The IUPAC name of (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (CID 7339747) is (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.
What is the SMILES notation for (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The canonical SMILES for (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is O=C1C[C@@H](c2ccc(F)cc2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21.
What is the InChIKey of (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The InChIKey is MBTDRCJQELHSLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-15-8-6-13(7-9-15)14-10-17-18(19(27)11-14)12-24-21-20(17)22(28)26(25-21)16-4-2-1-3-5-16/h1-9,12,14H,10-11H2,(H,24,25)/t14-/m0/s1.
What are the key properties of (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione has a molecular weight of 373.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is sourced from PubChem (CID 7339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).