12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one

C15H11NO4 — CID 793808

IUPAC12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one
SMILESCC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21
InChIInChI=1S/C15H11NO4/c1-15(2)14-9(7-16-20-14)12-10(19-15)5-3-8-4-6-11(17)18-13(8)12/h3-7H,1-2H3
InChIKeyWEMRYTUZPHFMIQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.08
Rot. Bonds

About 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one

12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one (PubChem CID 793808) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one
PubChem CID793808
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one
SMILESCC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21
InChIInChI=1S/C15H11NO4/c1-15(2)14-9(7-16-20-14)12-10(19-15)5-3-8-4-6-11(17)18-13(8)12/h3-7H,1-2H3
InChIKeyWEMRYTUZPHFMIQ-UHFFFAOYSA-N
XLogP3.08
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one (CID 793808) is 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one is CC1(C)Oc2ccc3ccc(=O)oc3c2-c2cnoc21.
What is the InChIKey of 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one?
The InChIKey is WEMRYTUZPHFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-15(2)14-9(7-16-20-14)12-10(19-15)5-3-8-4-6-11(17)18-13(8)12/h3-7H,1-2H3.
What are the key properties of 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one?
12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one has a molecular weight of 269.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-3,11,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,13(17),15-hexaen-4-one is sourced from PubChem (CID 793808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).