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

C₃₃H₂₈FN₃O₉ — CID 139703994

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] 6,7-dihydro-[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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (PubChem CID 139703994) has the molecular formula C₃₃H₂₈FN₃O₉ and a molecular weight of 629.60 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] 6,7-dihydro-[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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
• PubChem CID: 139703994
• Molecular Formula: C₃₃H₂₈FN₃O₉
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.18
• 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] 6,7-dihydro-[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/C33H28FN3O9/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/h1-7,12-14,21-22H,8-11,15-18H2
• InChIKey: AHQWAESLKNCYLN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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] 6,7-dihydro-[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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (CID 139703994) 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] 6,7-dihydro-[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] 6,7-dihydro-[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] 6,7-dihydro-[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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?

The InChIKey is AHQWAESLKNCYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O9/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/h1-7,12-14,21-22H,8-11,15-18H2.

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] 6,7-dihydro-[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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate has a molecular weight of 629.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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] 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate is sourced from PubChem (CID 139703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139703994 — identifiers, structure, computed properties (public domain)

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