8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C21H25N3O2 — CID 90254159

IUPAC8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC(C)(C)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)C(C)(C)O3
InChIInChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16(12-9-8-10-22-15(12)13)23-17(25)14-18(24)26-21(6,7)20(14,4)5/h8-11H,1-7H3
InChIKeyLHMGYPWUMUBIGJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.99
Rot. Bonds

About 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 90254159) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID90254159
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC(C)(C)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)C(C)(C)O3
InChIInChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16(12-9-8-10-22-15(12)13)23-17(25)14-18(24)26-21(6,7)20(14,4)5/h8-11H,1-7H3
InChIKeyLHMGYPWUMUBIGJ-UHFFFAOYSA-N
XLogP3.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 90254159) is 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is CC(C)(C)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)C(C)(C)O3.
What is the InChIKey of 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is LHMGYPWUMUBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16(12-9-8-10-22-15(12)13)23-17(25)14-18(24)26-21(6,7)20(14,4)5/h8-11H,1-7H3.
What are the key properties of 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one has a molecular weight of 351.45 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-13,13,14,14-tetramethyl-12-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 90254159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).