9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide

C22H22N4O4 — CID 123371858

About 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide

9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide (PubChem CID 123371858) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide.

Molecular Properties

• Compound Name: 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide
• PubChem CID: 123371858
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide
• SMILES: CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C2(CCC2)CO3)C1=O
• InChI: InChI=1S/C22H22N4O4/c1-25-10-9-22(29,20(25)28)8-5-14-3-4-17-16(11-14)26-18(12-15(24-26)19(23)27)21(13-30-17)6-2-7-21/h3-4,11-12,29H,2,6-7,9-10,13H2,1H3,(H2,23,27)
• InChIKey: MHYLKDTZNSASFI-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide?

The IUPAC name of 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide (CID 123371858) is 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide.

What is the SMILES notation for 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide?

The canonical SMILES for 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide is CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C2(CCC2)CO3)C1=O.

What is the InChIKey of 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide?

The InChIKey is MHYLKDTZNSASFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25-10-9-22(29,20(25)28)8-5-14-3-4-17-16(11-14)26-18(12-15(24-26)19(23)27)21(13-30-17)6-2-7-21/h3-4,11-12,29H,2,6-7,9-10,13H2,1H3,(H2,23,27).

What are the key properties of 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide?

9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 123371858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).