3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate

C27H26FN3O9 — CID 139703987

About 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate

3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate (PubChem CID 139703987) has the molecular formula C27H26FN3O9 and a molecular weight of 555.52 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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate.

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate
• PubChem CID: 139703987
• Molecular Formula: C27H26FN3O9
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.17
• IUPAC Name: 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate
• SMILES: CCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC12OC(=O)C(=O)O2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26FN3O9/c1-2-31(18-5-7-20-22(13-18)37-15-36-20)26(34)35-11-3-9-30-10-8-16(14-27(30)38-24(32)25(33)39-27)23-19-6-4-17(28)12-21(19)40-29-23/h4-7,12-13,16H,2-3,8-11,14-15H2,1H3
• InChIKey: WTYFEECDIMPCTB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 129.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate?

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate (CID 139703987) is 3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate.

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate?

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate is CCN(C(=O)OCCCN1CCC(c2noc3cc(F)ccc23)CC12OC(=O)C(=O)O2)c1ccc2c(c1)OCO2.

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate?

The InChIKey is WTYFEECDIMPCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O9/c1-2-31(18-5-7-20-22(13-18)37-15-36-20)26(34)35-11-3-9-30-10-8-16(14-27(30)38-24(32)25(33)39-27)23-19-6-4-17(28)12-21(19)40-29-23/h4-7,12-13,16H,2-3,8-11,14-15H2,1H3.

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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate?

3-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate has a molecular weight of 555.52 g/mol, XLogP of 3.68, 7 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]propyl N-(1,3-benzodioxol-5-yl)-N-ethylcarbamate is sourced from PubChem (CID 139703987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).