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

C22H25FN4O4 — CID 71715338

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

10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715338) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 71715338
• Molecular Formula: C22H25FN4O4
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.19
• IUPAC Name: 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: CC(O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF
• InChI: InChI=1S/C22H25FN4O4/c1-22(29,14-23)5-4-15-2-3-18-16(12-15)21-25-19(20(24)28)17(27(21)8-11-31-18)13-26-6-9-30-10-7-26/h2-3,12,29H,6-11,13-14H2,1H3,(H2,24,28)
• InChIKey: VJTVQSLUWTVSPJ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
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 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715338) is 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

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

The canonical SMILES for 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF.

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

The InChIKey is VJTVQSLUWTVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-22(29,14-23)5-4-15-2-3-18-16(12-15)21-25-19(20(24)28)17(27(21)8-11-31-18)13-26-6-9-30-10-7-26/h2-3,12,29H,6-11,13-14H2,1H3,(H2,24,28).

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

10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).