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

C20H19FN4O4 — CID 123752578

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

4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 123752578) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• PubChem CID: 123752578
• Molecular Formula: C20H19FN4O4
• Molecular Weight: 398.39 g/mol
• Exact Mass: 398.14
• IUPAC Name: 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• SMILES: CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C(C)(F)CO3)C1=O
• InChI: InChI=1S/C20H19FN4O4/c1-19(21)11-29-15-4-3-12(5-6-20(28)7-8-24(2)18(20)27)9-14(15)25-16(19)10-13(23-25)17(22)26/h3-4,9-10,28H,7-8,11H2,1-2H3,(H2,22,26)
• InChIKey: OISYCVGRZBHWPJ-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.39
LogP ≤ 5	0.49
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 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

The IUPAC name of 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 123752578) is 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

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

The canonical SMILES for 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C(C)(F)CO3)C1=O.

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

The InChIKey is OISYCVGRZBHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-19(21)11-29-15-4-3-12(5-6-20(28)7-8-24(2)18(20)27)9-14(15)25-16(19)10-13(23-25)17(22)26/h3-4,9-10,28H,7-8,11H2,1-2H3,(H2,22,26).

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

4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123752578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).