4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one

C13H11NO4 — CID 10800377

IUPAC4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one
SMILESCC1C=CC2C(=O)c3cc4c(cc3N2O1)OCO4
InChIInChI=1S/C13H11NO4/c1-7-2-3-9-13(15)8-4-11-12(17-6-16-11)5-10(8)14(9)18-7/h2-5,7,9H,6H2,1H3
InChIKeySYJOMAYCDFSXOP-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.68
Rot. Bonds

About 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one

4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one (PubChem CID 10800377) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one.

Molecular Properties

Compound Name4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one
PubChem CID10800377
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one
SMILESCC1C=CC2C(=O)c3cc4c(cc3N2O1)OCO4
InChIInChI=1S/C13H11NO4/c1-7-2-3-9-13(15)8-4-11-12(17-6-16-11)5-10(8)14(9)18-7/h2-5,7,9H,6H2,1H3
InChIKeySYJOMAYCDFSXOP-UHFFFAOYSA-N
XLogP1.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one?
The IUPAC name of 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one (CID 10800377) is 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one.
What is the SMILES notation for 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one?
The canonical SMILES for 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one is CC1C=CC2C(=O)c3cc4c(cc3N2O1)OCO4.
What is the InChIKey of 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one?
The InChIKey is SYJOMAYCDFSXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-2-3-9-13(15)8-4-11-12(17-6-16-11)5-10(8)14(9)18-7/h2-5,7,9H,6H2,1H3.
What are the key properties of 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one?
4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one has a molecular weight of 245.23 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one is sourced from PubChem (CID 10800377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).