8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline

C26H24ClF2N3O2 — CID 156879859

IUPAC8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1F
InChIInChI=1S/C26H24ClF2N3O2/c27-26-19-13-22-17(14-30-32(22)23-3-1-2-8-34-23)11-18(19)24(16-4-5-20(28)21(29)12-16)25(31-26)15-6-9-33-10-7-15/h4-5,11-15,23H,1-3,6-10H2
InChIKeyGRSRJIURBHIZER-UHFFFAOYSA-N
MW483.95 g/mol
LogP6.78
Rot. Bonds3

About 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline

8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline (PubChem CID 156879859) has the molecular formula C26H24ClF2N3O2 and a molecular weight of 483.95 g/mol. Its IUPAC name is 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
PubChem CID156879859
Molecular FormulaC26H24ClF2N3O2
Molecular Weight483.95 g/mol
Exact Mass483.15
IUPAC Name8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1F
InChIInChI=1S/C26H24ClF2N3O2/c27-26-19-13-22-17(14-30-32(22)23-3-1-2-8-34-23)11-18(19)24(16-4-5-20(28)21(29)12-16)25(31-26)15-6-9-33-10-7-15/h4-5,11-15,23H,1-3,6-10H2
InChIKeyGRSRJIURBHIZER-UHFFFAOYSA-N
XLogP6.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(2-Chlorophenyl)-1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinoline
CID 16734031
6-(2,6-difluoro-4-methylphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 132002381
6-Fluoro-5-(2-fluoro-4-pyridinyl)-3-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 137519006
6-(2-Fluoro-4-pyridinyl)-5-methyl-1-(oxan-2-yl)indazole
CID 141517748
(6S,7S)-6-(4-chloro-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3-(oxan-2-yl)-7,9-dihydro-6H-pyrazolo[5,4-h]isoquinoline
CID 141757706
5-(3-Chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
CID 146486332
8-Fluoro-5-(4-fluorophenyl)-2-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
CID 146522313
(6S,7S)-6-(4-chloro-2,6-difluorophenyl)-7-(cyclopropylmethyl)-8-methyl-3-(oxan-2-yl)-7,9-dihydro-6H-pyrazolo[5,4-h]isoquinoline
CID 156491126
methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
CID 156879506
7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
CID 156879517
5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
CID 156879522
5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium
CID 156879549

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The IUPAC name of 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline (CID 156879859) is 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline is Fc1ccc(-c2c(C3CCOCC3)nc(Cl)c3cc4c(cnn4C4CCCCO4)cc23)cc1F.
What is the InChIKey of 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
The InChIKey is GRSRJIURBHIZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O2/c27-26-19-13-22-17(14-30-32(22)23-3-1-2-8-34-23)11-18(19)24(16-4-5-20(28)21(29)12-16)25(31-26)15-6-9-33-10-7-15/h4-5,11-15,23H,1-3,6-10H2.
What are the key properties of 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline?
8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline has a molecular weight of 483.95 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).