5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C16H17NO2 — CID 22892545

IUPAC5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h8-9H,2-7H2,1H3
InChIKeyHZHWQGHSQISBTK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.80
Rot. Bonds

About 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 22892545) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID22892545
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h8-9H,2-7H2,1H3
InChIKeyHZHWQGHSQISBTK-UHFFFAOYSA-N
XLogP2.80
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 22892545) is 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HZHWQGHSQISBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-8-12-9-11-4-2-6-17-7-3-5-13(14(11)17)15(12)19-16(10)18/h8-9H,2-7H2,1H3.
What are the key properties of 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 255.32 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 22892545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).