1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid

C29H24F2N4O4 — CID 156879477

About 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid

1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid (PubChem CID 156879477) has the molecular formula C29H24F2N4O4 and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid
• PubChem CID: 156879477
• Molecular Formula: C29H24F2N4O4
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1(C2=NC2)CC(=COc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)C1
• InChI: InChI=1S/C29H24F2N4O4/c30-21-2-1-17(8-22(21)31)25-19-7-18-12-33-35-23(18)9-20(19)27(34-26(25)16-3-5-38-6-4-16)39-14-15-10-29(11-15,28(36)37)24-13-32-24/h1-2,7-9,12,14,16H,3-6,10-11,13H2,(H,33,35)(H,36,37)/b15-14-
• InChIKey: IGAUQJVXXAFROG-PFONDFGASA-N
• XLogP: 5.53
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid (CID 156879477) is 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid is O=C(O)C1(C2=NC2)CC(=COc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)C1.

What is the InChIKey of 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid?

The InChIKey is IGAUQJVXXAFROG-PFONDFGASA-N. The full InChI is InChI=1S/C29H24F2N4O4/c30-21-2-1-17(8-22(21)31)25-19-7-18-12-33-35-23(18)9-20(19)27(34-26(25)16-3-5-38-6-4-16)39-14-15-10-29(11-15,28(36)37)24-13-32-24/h1-2,7-9,12,14,16H,3-6,10-11,13H2,(H,33,35)(H,36,37)/b15-14-.

What are the key properties of 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid?

1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid has a molecular weight of 530.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2H-azirin-3-yl)-3-[[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxymethylidene]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).