12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C12H13N3O2 — CID 178171863

IUPAC12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cn2c(=O)c3c(nc2nc1C)COCC3
InChIInChI=1S/C12H13N3O2/c1-7-5-15-11(16)9-3-4-17-6-10(9)14-12(15)13-8(7)2/h5H,3-4,6H2,1-2H3
InChIKeyBANIQQDNNMRNCZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.78
Rot. Bonds

About 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 178171863) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID178171863
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cn2c(=O)c3c(nc2nc1C)COCC3
InChIInChI=1S/C12H13N3O2/c1-7-5-15-11(16)9-3-4-17-6-10(9)14-12(15)13-8(7)2/h5H,3-4,6H2,1-2H3
InChIKeyBANIQQDNNMRNCZ-UHFFFAOYSA-N
XLogP0.78
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-Methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 177152221

Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 178171863) is 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cn2c(=O)c3c(nc2nc1C)COCC3.
What is the InChIKey of 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is BANIQQDNNMRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-5-15-11(16)9-3-4-17-6-10(9)14-12(15)13-8(7)2/h5H,3-4,6H2,1-2H3.
What are the key properties of 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-6-oxa-1,9,11-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 178171863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).