ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate

C18H16F2N2O6 — CID 58134654

IUPACethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)OCCC21CCC1
InChIInChI=1S/C18H16F2N2O6/c1-2-27-17(24)9-8-21-14-10(15(9)23)13(22(25)26)11(19)12(20)16(14)28-7-6-18(21)4-3-5-18/h8H,2-7H2,1H3
InChIKeyMOFRVDJAKDRMAO-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.03
Rot. Bonds3

About ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate

ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate (PubChem CID 58134654) has the molecular formula C18H16F2N2O6 and a molecular weight of 394.33 g/mol. Its IUPAC name is ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate
PubChem CID58134654
Molecular FormulaC18H16F2N2O6
Molecular Weight394.33 g/mol
Exact Mass394.10
IUPAC Nameethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)OCCC21CCC1
InChIInChI=1S/C18H16F2N2O6/c1-2-27-17(24)9-8-21-14-10(15(9)23)13(22(25)26)11(19)12(20)16(14)28-7-6-18(21)4-3-5-18/h8H,2-7H2,1H3
InChIKeyMOFRVDJAKDRMAO-UHFFFAOYSA-N
XLogP3.03
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate (CID 58134654) is ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)OCCC21CCC1.
What is the InChIKey of ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate?
The InChIKey is MOFRVDJAKDRMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6/c1-2-27-17(24)9-8-21-14-10(15(9)23)13(22(25)26)11(19)12(20)16(14)28-7-6-18(21)4-3-5-18/h8H,2-7H2,1H3.
What are the key properties of ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate?
ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate has a molecular weight of 394.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-difluoro-6-nitro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-13,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 58134654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).