3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C24H22FN3O4 — CID 86693281

About 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693281) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 86693281
• Molecular Formula: C24H22FN3O4
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.16
• IUPAC Name: 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccc3F)n1CCO2
• InChI: InChI=1S/C24H22FN3O4/c1-24(2,30)10-9-15-7-8-19-16(13-15)23-27-21(22(26)29)18(28(23)11-12-31-19)14-32-20-6-4-3-5-17(20)25/h3-8,13,30H,11-12,14H2,1-2H3,(H2,26,29)
• InChIKey: DGXJVPNRWZZOOS-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	2.88
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 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693281) is 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccc3F)n1CCO2.

What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is DGXJVPNRWZZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-24(2,30)10-9-15-7-8-19-16(13-15)23-27-21(22(26)29)18(28(23)11-12-31-19)14-32-20-6-4-3-5-17(20)25/h3-8,13,30H,11-12,14H2,1-2H3,(H2,26,29).

What are the key properties of 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenoxy)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).