[3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate

C33H26FN3O9 — CID 139703982

About [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate

[3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate (PubChem CID 139703982) has the molecular formula C33H26FN3O9 and a molecular weight of 627.58 g/mol. Its IUPAC name is [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate.

Molecular Properties

• Compound Name: [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate
• PubChem CID: 139703982
• Molecular Formula: C33H26FN3O9
• Molecular Weight: 627.58 g/mol
• Exact Mass: 627.17
• IUPAC Name: [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate
• SMILES: O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CC(COC(=O)n2ccc3cc4c(cc32)OCO4)c2ccccc2)OC1=O
• InChI: InChI=1S/C33H26FN3O9/c34-23-6-7-24-26(13-23)46-35-29(24)21-8-10-36(33(15-21)44-30(38)31(39)45-33)16-22(19-4-2-1-3-5-19)17-41-32(40)37-11-9-20-12-27-28(14-25(20)37)43-18-42-27/h1-7,9,11-14,21-22H,8,10,15-18H2
• InChIKey: BCXXCAIOYIAULZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 131.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate?

The IUPAC name of [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate (CID 139703982) is [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate.

What is the SMILES notation for [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate?

The canonical SMILES for [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate is O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CC(COC(=O)n2ccc3cc4c(cc32)OCO4)c2ccccc2)OC1=O.

What is the InChIKey of [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate?

The InChIKey is BCXXCAIOYIAULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O9/c34-23-6-7-24-26(13-23)46-35-29(24)21-8-10-36(33(15-21)44-30(38)31(39)45-33)16-22(19-4-2-1-3-5-19)17-41-32(40)37-11-9-20-12-27-28(14-25(20)37)43-18-42-27/h1-7,9,11-14,21-22H,8,10,15-18H2.

What are the key properties of [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate?

[3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate has a molecular weight of 627.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]-2-phenylpropyl] [1,3]dioxolo[4,5-f]indole-5-carboxylate is sourced from PubChem (CID 139703982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).