methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate

C15H11N3O3 — CID 167785131

IUPACmethyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate
SMILESCOC(=O)c1cc2c(C)c3oc4ncccc4c3nc2[nH]1
InChIInChI=1S/C15H11N3O3/c1-7-9-6-10(15(19)20-2)17-13(9)18-11-8-4-3-5-16-14(8)21-12(7)11/h3-6H,1-2H3,(H,17,18)
InChIKeyATSPSBHKJQWWQJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.95
Rot. Bonds1

About methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate

methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate (PubChem CID 167785131) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate
PubChem CID167785131
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Namemethyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate
SMILESCOC(=O)c1cc2c(C)c3oc4ncccc4c3nc2[nH]1
InChIInChI=1S/C15H11N3O3/c1-7-9-6-10(15(19)20-2)17-13(9)18-11-8-4-3-5-16-14(8)21-12(7)11/h3-6H,1-2H3,(H,17,18)
InChIKeyATSPSBHKJQWWQJ-UHFFFAOYSA-N
XLogP2.95
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate?
The IUPAC name of methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate (CID 167785131) is methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate.
What is the SMILES notation for methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate?
The canonical SMILES for methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate is COC(=O)c1cc2c(C)c3oc4ncccc4c3nc2[nH]1.
What is the InChIKey of methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate?
The InChIKey is ATSPSBHKJQWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-7-9-6-10(15(19)20-2)17-13(9)18-11-8-4-3-5-16-14(8)21-12(7)11/h3-6H,1-2H3,(H,17,18).
What are the key properties of methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate?
methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-methyl-8-oxa-6,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,12,15-heptaene-13-carboxylate is sourced from PubChem (CID 167785131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).