5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C23H31NO2 — CID 59566333

IUPAC5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C23H31NO2/c1-21(2,3)16-13-14-12-15-18-17(19(14)26-20(16)25)23(6,7)9-11-24(18)10-8-22(15,4)5/h12-13H,8-11H2,1-7H3
InChIKeyDWYOTLGMGGEMGG-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.26
Rot. Bonds

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

5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59566333) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59566333
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C23H31NO2/c1-21(2,3)16-13-14-12-15-18-17(19(14)26-20(16)25)23(6,7)9-11-24(18)10-8-22(15,4)5/h12-13H,8-11H2,1-7H3
InChIKeyDWYOTLGMGGEMGG-UHFFFAOYSA-N
XLogP5.26
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-10,10,16,16-tetramethyl-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-tert-butyl-10,10,16,16-tetramethyl-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-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59566333) is 5-tert-butyl-10,10,16,16-tetramethyl-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-tert-butyl-10,10,16,16-tetramethyl-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-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(C)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is DWYOTLGMGGEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-21(2,3)16-13-14-12-15-18-17(19(14)26-20(16)25)23(6,7)9-11-24(18)10-8-22(15,4)5/h12-13H,8-11H2,1-7H3.
What are the key properties of 5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-tert-butyl-10,10,16,16-tetramethyl-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 353.51 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-10,10,16,16-tetramethyl-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 59566333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).