5-tert-butyl-12,12,14,14-tetramethyl-13-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 90254157

IUPAC5-tert-butyl-12,12,14,14-tetramethyl-13-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)c1ccc2c(ccn3c4c(c(=O)nc23)C(C)(C)OC4(C)C)n1
InChIInChI=1S/C21H25N3O2/c1-19(2,3)14-9-8-12-13(22-14)10-11-24-16-15(18(25)23-17(12)24)20(4,5)26-21(16,6)7/h8-11H,1-7H3
InChIKeyICCZIDQBPDJXPV-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.04
Rot. Bonds

About 5-tert-butyl-12,12,14,14-tetramethyl-13-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

5-tert-butyl-12,12,14,14-tetramethyl-13-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 90254157) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-tert-butyl-12,12,14,14-tetramethyl-13-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 Name5-tert-butyl-12,12,14,14-tetramethyl-13-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 CID90254157
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-tert-butyl-12,12,14,14-tetramethyl-13-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)c1ccc2c(ccn3c4c(c(=O)nc23)C(C)(C)OC4(C)C)n1
InChIInChI=1S/C21H25N3O2/c1-19(2,3)14-9-8-12-13(22-14)10-11-24-16-15(18(25)23-17(12)24)20(4,5)26-21(16,6)7/h8-11H,1-7H3
InChIKeyICCZIDQBPDJXPV-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-12,12,14,14-tetramethyl-13-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 5-tert-butyl-12,12,14,14-tetramethyl-13-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 90254157) is 5-tert-butyl-12,12,14,14-tetramethyl-13-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 5-tert-butyl-12,12,14,14-tetramethyl-13-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 5-tert-butyl-12,12,14,14-tetramethyl-13-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)c1ccc2c(ccn3c4c(c(=O)nc23)C(C)(C)OC4(C)C)n1.
What is the InChIKey of 5-tert-butyl-12,12,14,14-tetramethyl-13-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 ICCZIDQBPDJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-19(2,3)14-9-8-12-13(22-14)10-11-24-16-15(18(25)23-17(12)24)20(4,5)26-21(16,6)7/h8-11H,1-7H3.
What are the key properties of 5-tert-butyl-12,12,14,14-tetramethyl-13-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?
5-tert-butyl-12,12,14,14-tetramethyl-13-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 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-12,12,14,14-tetramethyl-13-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 90254157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).