5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C22H29NO2 — CID 20682970

IUPAC5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(C)c2c(C)c3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C22H29NO2/c1-12-13(2)20(24)25-19-15(12)14(3)16-18-17(19)22(6,7)9-11-23(18)10-8-21(16,4)5/h8-11H2,1-7H3
InChIKeyNNOQEBVXAMACIK-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.89
Rot. Bonds

About 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 20682970) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID20682970
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(C)c2c(C)c3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C22H29NO2/c1-12-13(2)20(24)25-19-15(12)14(3)16-18-17(19)22(6,7)9-11-23(18)10-8-21(16,4)5/h8-11H2,1-7H3
InChIKeyNNOQEBVXAMACIK-UHFFFAOYSA-N
XLogP4.89
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 20682970) is 5,6,8,10,10,16,16-heptamethyl-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 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is Cc1c(C)c2c(C)c3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is NNOQEBVXAMACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-12-13(2)20(24)25-19-15(12)14(3)16-18-17(19)22(6,7)9-11-23(18)10-8-21(16,4)5/h8-11H2,1-7H3.
What are the key properties of 5,6,8,10,10,16,16-heptamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5,6,8,10,10,16,16-heptamethyl-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 339.48 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,10,10,16,16-heptamethyl-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 20682970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).