4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

C29H28FN3O9 — CID 139703992

About 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (PubChem CID 139703992) has the molecular formula C29H28FN3O9 and a molecular weight of 581.55 g/mol. Its IUPAC name is 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

Molecular Properties

• Compound Name: 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• PubChem CID: 139703992
• Molecular Formula: C29H28FN3O9
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.18
• IUPAC Name: 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• SMILES: O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCCCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O
• InChI: InChI=1S/C29H28FN3O9/c30-19-5-6-20-22(13-19)42-31-25(20)18-7-10-32(29(15-18)40-26(34)27(35)41-29)8-1-2-11-37-28(36)33-9-3-4-17-12-23-24(14-21(17)33)39-16-38-23/h5-6,12-14,18H,1-4,7-11,15-16H2
• InChIKey: UUKJRVRBDARHJH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 129.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	4.00
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 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The IUPAC name of 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (CID 139703992) is 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

What is the SMILES notation for 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The canonical SMILES for 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCCCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O.

What is the InChIKey of 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The InChIKey is UUKJRVRBDARHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O9/c30-19-5-6-20-22(13-19)42-31-25(20)18-7-10-32(29(15-18)40-26(34)27(35)41-29)8-1-2-11-37-28(36)33-9-3-4-17-12-23-24(14-21(17)33)39-16-38-23/h5-6,12-14,18H,1-4,7-11,15-16H2.

What are the key properties of 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate has a molecular weight of 581.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]butyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is sourced from PubChem (CID 139703992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).