3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

C23H25F2N3O — CID 123192191

IUPAC3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1
InChIInChI=1S/C23H25F2N3O/c1-21(2)11-15-17(16(29)12-21)22(3,14-7-5-4-6-8-14)18-19(27-28-20(18)26-15)13-9-23(24,25)10-13/h4-8,13,17H,9-12H2,1-3H3,(H,27,28)
InChIKeyATZQGXODNOYPHF-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.32
Rot. Bonds2

About 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 123192191) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID123192191
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1
InChIInChI=1S/C23H25F2N3O/c1-21(2)11-15-17(16(29)12-21)22(3,14-7-5-4-6-8-14)18-19(27-28-20(18)26-15)13-9-23(24,25)10-13/h4-8,13,17H,9-12H2,1-3H3,(H,27,28)
InChIKeyATZQGXODNOYPHF-UHFFFAOYSA-N
XLogP5.32
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

(4S)-4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136237017
(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984462
7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136059004
Arg-gsk-18
CID 136172768
Arg-gsk-19
CID 136172782
4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(4H)-one
CID 136205328
3,7,7-Trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136266552
(4R)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980444
3-Cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980447
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
Arg-gsk-3
CID 136172783
(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980446

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 123192191) is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(=Nc3n[nH]c(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ATZQGXODNOYPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-21(2)11-15-17(16(29)12-21)22(3,14-7-5-4-6-8-14)18-19(27-28-20(18)26-15)13-9-23(24,25)10-13/h4-8,13,17H,9-12H2,1-3H3,(H,27,28).
What are the key properties of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 397.47 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).