8-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 90254199

IUPAC8-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)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C
InChIInChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16-14(20(4,5)26-21(16,6)7)18(25)23-17(24)12-9-8-10-22-15(12)13/h8-11H,1-7H3
InChIKeyRYSJHLMLXFITEH-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.04
Rot. Bonds

About 8-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

8-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 90254199) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-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 Name8-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 CID90254199
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name8-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)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C
InChIInChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16-14(20(4,5)26-21(16,6)7)18(25)23-17(24)12-9-8-10-22-15(12)13/h8-11H,1-7H3
InChIKeyRYSJHLMLXFITEH-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'}

Analyze 8-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 with MolForge

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Related Compounds

12,12,14,14-Tetramethyl-5-(trifluoromethyl)-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 118520286
12,12,14,14-Tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,11(15)-pentaen-16-one
CID 138526048
3,3,5,5,16-Pentamethyl-1,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-2(6),7(12),8,10,13,16-hexaen-15-one
CID 90254123
3,3,6,6,17-Pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one
CID 90254124
5-Methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one
CID 90254126
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
16,16,18,18-Tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one
CID 90254158
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
12,12,14,14-Tetramethyl-8-phenyl-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 90254164
8,12,12,14,14-Pentamethyl-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 90254194
6-(2,2-Dimethylpropyl)-12,12,14,14-tetramethyl-5,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
CID 90254234
4-(2,2-Dimethylpropyl)-8-(2-methylpropyl)pyrimido[2,1-a][2,6]naphthyridin-2-one
CID 90254277

Frequently Asked Questions

What is the IUPAC name of 8-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 8-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 90254199) is 8-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 8-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 8-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)c1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C.
What is the InChIKey of 8-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 RYSJHLMLXFITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-19(2,3)13-11-24-16-14(20(4,5)26-21(16,6)7)18(25)23-17(24)12-9-8-10-22-15(12)13/h8-11H,1-7H3.
What are the key properties of 8-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?
8-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 8-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 90254199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).