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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[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
SMILESO=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O
InChIInChI=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
InChIKeyKQIJPEJPFQHKCA-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.22
Rot. Bonds4

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 Name2-[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 CID139703981
Molecular FormulaC27H24FN3O9
Molecular Weight553.50 g/mol
Exact Mass553.15
IUPAC Name2-[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
SMILESO=C1OC2(CC(c3noc4cc(F)ccc34)CCN2CCOC(=O)N2CCCc3cc4c(cc32)OCO4)OC1=O
InChIInChI=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
InChIKeyKQIJPEJPFQHKCA-UHFFFAOYSA-N
XLogP3.22
TPSA129.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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