methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

C15H15FN2O4 — CID 69345745

IUPACmethyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESC=CCON1C(=O)N2CC1c1ccccc1C2(F)C(=O)OC
InChIInChI=1S/C15H15FN2O4/c1-3-8-22-18-12-9-17(14(18)20)15(16,13(19)21-2)11-7-5-4-6-10(11)12/h3-7,12H,1,8-9H2,2H3
InChIKeyJEKYGVOJNBPRIC-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.89
Rot. Bonds4

About methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (PubChem CID 69345745) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
PubChem CID69345745
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Namemethyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
SMILESC=CCON1C(=O)N2CC1c1ccccc1C2(F)C(=O)OC
InChIInChI=1S/C15H15FN2O4/c1-3-8-22-18-12-9-17(14(18)20)15(16,13(19)21-2)11-7-5-4-6-10(11)12/h3-7,12H,1,8-9H2,2H3
InChIKeyJEKYGVOJNBPRIC-UHFFFAOYSA-N
XLogP1.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The IUPAC name of methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (CID 69345745) is methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is C=CCON1C(=O)N2CC1c1ccccc1C2(F)C(=O)OC.
What is the InChIKey of methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
The InChIKey is JEKYGVOJNBPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-3-8-22-18-12-9-17(14(18)20)15(16,13(19)21-2)11-7-5-4-6-10(11)12/h3-7,12H,1,8-9H2,2H3.
What are the key properties of methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?
methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate has a molecular weight of 306.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 69345745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).