5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one

C13H9NO2 — CID 22003576

IUPAC5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
SMILESCc1nc2c(=O)c3ccccc3ccc2o1
InChIInChI=1S/C13H9NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-7H,1H3
InChIKeyROFSXJMCBALNSC-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.65
Rot. Bonds

About 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one

5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one (PubChem CID 22003576) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one.

Molecular Properties

Compound Name5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
PubChem CID22003576
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
SMILESCc1nc2c(=O)c3ccccc3ccc2o1
InChIInChI=1S/C13H9NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-7H,1H3
InChIKeyROFSXJMCBALNSC-UHFFFAOYSA-N
XLogP2.65
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2-phenyl-1,3-oxazole-4-carbaldehyde
CID 12471041
2-Methyl-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 15630344
2,4-Dimethyl-5-phenyl-1,3-oxazole
CID 12220824
2-Isobutyl-4-methyl-5-phenyl-oxazole
CID 12742224
1-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
CID 12337849
3,5-Dimethyl-4-benzoyloxazole
CID 569246
1-(2,5-Diphenyl-1,3-oxazol-4-yl)ethan-1-one
CID 318531
1-[4-Ethyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]propan-2-one
CID 134856857
2-Methyl-9,10-dihydro-benzo[5,6]cyclohepta[1,2-d]oxazol-4-one
CID 12200374
4-Ethyl-2-methyl-5-phenyl-1,3-oxazole
CID 14342158
Ethyl 2-methyl-5-phenyl-1,3-oxazole-4-carboxylate
CID 14738585
Methyl 2-methyl-5-phenyloxazole-4-carboxylate
CID 45097508

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one?
The IUPAC name of 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one (CID 22003576) is 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one.
What is the SMILES notation for 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one?
The canonical SMILES for 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one is Cc1nc2c(=O)c3ccccc3ccc2o1.
What is the InChIKey of 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one?
The InChIKey is ROFSXJMCBALNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c1-8-14-12-11(16-8)7-6-9-4-2-3-5-10(9)13(12)15/h2-7H,1H3.
What are the key properties of 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one?
5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one has a molecular weight of 211.22 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one is sourced from PubChem (CID 22003576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).