[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone

C28H27FN4O4 — CID 156879485

IUPAC[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone
SMILESO=C(N1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1)C1(O)CC1
InChIInChI=1S/C28H27FN4O4/c29-19-3-1-16(2-4-19)24-21-11-18-13-30-32-23(18)12-22(21)26(31-25(24)17-5-9-36-10-6-17)37-20-14-33(15-20)27(34)28(35)7-8-28/h1-4,11-13,17,20,35H,5-10,14-15H2,(H,30,32)
InChIKeyNYGAKGDJDLZVTC-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.93
Rot. Bonds5

About [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone

[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 156879485) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

Compound Name[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone
PubChem CID156879485
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone
SMILESO=C(N1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1)C1(O)CC1
InChIInChI=1S/C28H27FN4O4/c29-19-3-1-16(2-4-19)24-21-11-18-13-30-32-23(18)12-22(21)26(31-25(24)17-5-9-36-10-6-17)37-20-14-33(15-20)27(34)28(35)7-8-28/h1-4,11-13,17,20,35H,5-10,14-15H2,(H,30,32)
InChIKeyNYGAKGDJDLZVTC-UHFFFAOYSA-N
XLogP3.93
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone?
The IUPAC name of [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone (CID 156879485) is [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone.
What is the SMILES notation for [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone?
The canonical SMILES for [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone is O=C(N1CC(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1)C1(O)CC1.
What is the InChIKey of [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone?
The InChIKey is NYGAKGDJDLZVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c29-19-3-1-16(2-4-19)24-21-11-18-13-30-32-23(18)12-22(21)26(31-25(24)17-5-9-36-10-6-17)37-20-14-33(15-20)27(34)28(35)7-8-28/h1-4,11-13,17,20,35H,5-10,14-15H2,(H,30,32).
What are the key properties of [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone?
[3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 502.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]azetidin-1-yl]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 156879485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).