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

C24H21F2N3O3 — CID 71714729

About 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714729) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 71714729
• Molecular Formula: C24H21F2N3O3
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.16
• IUPAC Name: 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1Cc1ccccc1F
• InChI: InChI=1S/C24H21F2N3O3/c1-24(2,31)8-7-15-11-16-20(13-18(15)26)32-10-9-29-19(21(22(27)30)28-23(16)29)12-14-5-3-4-6-17(14)25/h3-6,11,13,31H,9-10,12H2,1-2H3,(H2,27,30)
• InChIKey: IQYQREUMSXSPOL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714729) is 9-fluoro-3-[(2-fluorophenyl)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 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1Cc1ccccc1F.

What is the InChIKey of 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is IQYQREUMSXSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-24(2,31)8-7-15-11-16-20(13-18(15)26)32-10-9-29-19(21(22(27)30)28-23(16)29)12-14-5-3-4-6-17(14)25/h3-6,11,13,31H,9-10,12H2,1-2H3,(H2,27,30).

What are the key properties of 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-3-[(2-fluorophenyl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).