methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C13H12ClFN2O4 — CID 106460249

IUPACmethyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)C1C2NC(=O)NC1(C)Oc1ccc(Cl)c(F)c12
InChIInChI=1S/C13H12ClFN2O4/c1-13-8(11(18)20-2)10(16-12(19)17-13)7-6(21-13)4-3-5(14)9(7)15/h3-4,8,10H,1-2H3,(H2,16,17,19)
InChIKeyUFMUMRNSXABGPQ-UHFFFAOYSA-N
MW314.70 g/mol
LogP1.73
Rot. Bonds1

About methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 106460249) has the molecular formula C13H12ClFN2O4 and a molecular weight of 314.70 g/mol. Its IUPAC name is methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID106460249
Molecular FormulaC13H12ClFN2O4
Molecular Weight314.70 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)C1C2NC(=O)NC1(C)Oc1ccc(Cl)c(F)c12
InChIInChI=1S/C13H12ClFN2O4/c1-13-8(11(18)20-2)10(16-12(19)17-13)7-6(21-13)4-3-5(14)9(7)15/h3-4,8,10H,1-2H3,(H2,16,17,19)
InChIKeyUFMUMRNSXABGPQ-UHFFFAOYSA-N
XLogP1.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 106460249) is methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COC(=O)C1C2NC(=O)NC1(C)Oc1ccc(Cl)c(F)c12.
What is the InChIKey of methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is UFMUMRNSXABGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O4/c1-13-8(11(18)20-2)10(16-12(19)17-13)7-6(21-13)4-3-5(14)9(7)15/h3-4,8,10H,1-2H3,(H2,16,17,19).
What are the key properties of methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 314.70 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 106460249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).