methyl 4-chloro-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C14H15ClN2O4 — CID 106460237

IUPACmethyl 4-chloro-6,9-dimethyl-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)Oc1c(C)cc(Cl)cc12
InChIInChI=1S/C14H15ClN2O4/c1-6-4-7(15)5-8-10-9(12(18)20-3)14(2,21-11(6)8)17-13(19)16-10/h4-5,9-10H,1-3H3,(H2,16,17,19)
InChIKeyFMIUDGVYQDWNOR-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.90
Rot. Bonds1

About methyl 4-chloro-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl 4-chloro-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 106460237) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl 4-chloro-6,9-dimethyl-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-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID106460237
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-chloro-6,9-dimethyl-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)Oc1c(C)cc(Cl)cc12
InChIInChI=1S/C14H15ClN2O4/c1-6-4-7(15)5-8-10-9(12(18)20-3)14(2,21-11(6)8)17-13(19)16-10/h4-5,9-10H,1-3H3,(H2,16,17,19)
InChIKeyFMIUDGVYQDWNOR-UHFFFAOYSA-N
XLogP1.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-6,9-dimethyl-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-6,9-dimethyl-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-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 106460237) is methyl 4-chloro-6,9-dimethyl-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-6,9-dimethyl-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-6,9-dimethyl-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)Oc1c(C)cc(Cl)cc12.
What is the InChIKey of methyl 4-chloro-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is FMIUDGVYQDWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-6-4-7(15)5-8-10-9(12(18)20-3)14(2,21-11(6)8)17-13(19)16-10/h4-5,9-10H,1-3H3,(H2,16,17,19).
What are the key properties of methyl 4-chloro-6,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl 4-chloro-6,9-dimethyl-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 310.74 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6,9-dimethyl-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 106460237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).