9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

C23H26FN5O4 — CID 86693178

About 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (PubChem CID 86693178) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• PubChem CID: 86693178
• Molecular Formula: C23H26FN5O4
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.20
• IUPAC Name: 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
• SMILES: CN1CCC(NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1
• InChI: InChI=1S/C23H26FN5O4/c1-23(2,32)6-4-13-10-15-17(11-16(13)24)33-9-8-29-19(18(20(25)30)27-21(15)29)22(31)26-14-5-7-28(3)12-14/h10-11,14,32H,5,7-9,12H2,1-3H3,(H2,25,30)(H,26,31)
• InChIKey: BQWYMQHXMLOURR-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	0.74
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 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The IUPAC name of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide (CID 86693178) is 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide.

What is the SMILES notation for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The canonical SMILES for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is CN1CCC(NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1.

What is the InChIKey of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide?

The InChIKey is BQWYMQHXMLOURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-23(2,32)6-4-13-10-15-17(11-16(13)24)33-9-8-29-19(18(20(25)30)27-21(15)29)22(31)26-14-5-7-28(3)12-14/h10-11,14,32H,5,7-9,12H2,1-3H3,(H2,25,30)(H,26,31).

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

9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide has a molecular weight of 455.49 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide is sourced from PubChem (CID 86693178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).