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

C27H24FN3O9 — CID 139703981

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

2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (PubChem CID 139703981) has the molecular formula C27H24FN3O9 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

Molecular Properties

• Compound Name: 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• PubChem CID: 139703981
• Molecular Formula: C27H24FN3O9
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
• SMILES: O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O
• InChI: InChI=1S/C27H24FN3O9/c28-17-3-4-18-20(11-17)40-29-23(18)16-5-7-30(27(13-16)38-24(32)25(33)39-27)8-9-35-26(34)31-6-1-2-15-10-21-22(12-19(15)31)37-14-36-21/h3-4,10-12,16H,1-2,5-9,13-14H2
• InChIKey: KQIJPEJPFQHKCA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 129.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	3.22
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 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?

The IUPAC name of 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (CID 139703981) is 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

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

The canonical SMILES for 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is O=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O.

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

The InChIKey is KQIJPEJPFQHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O9/c28-17-3-4-18-20(11-17)40-29-23(18)16-5-7-30(27(13-16)38-24(32)25(33)39-27)8-9-35-26(34)31-6-1-2-15-10-21-22(12-19(15)31)37-14-36-21/h3-4,10-12,16H,1-2,5-9,13-14H2.

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

2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(6-fluoro-1,2-benzoxazol-3-yl)-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decan-10-yl]ethyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is sourced from PubChem (CID 139703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).