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

C20H20N4O5 — CID 123669806

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

3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 123669806) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• PubChem CID: 123669806
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• SMILES: CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(CO)c2CCO3)C1=O
• InChI: InChI=1S/C20H20N4O5/c1-23-8-7-20(28,19(23)27)6-4-12-2-3-16-15(10-12)24-14(5-9-29-16)13(11-25)17(22-24)18(21)26/h2-3,10,25,28H,5,7-9,11H2,1H3,(H2,21,26)
• InChIKey: UEKGOMFPUNTYST-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 130.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

The IUPAC name of 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 123669806) is 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

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

The canonical SMILES for 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(CO)c2CCO3)C1=O.

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

The InChIKey is UEKGOMFPUNTYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-23-8-7-20(28,19(23)27)6-4-12-2-3-16-15(10-12)24-14(5-9-29-16)13(11-25)17(22-24)18(21)26/h2-3,10,25,28H,5,7-9,11H2,1H3,(H2,21,26).

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

3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).