9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C23H25N3O — CID 59572359

IUPAC9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ncccc1O2
InChIInChI=1S/C23H25N3O/c1-14-10-18-22(25-13-14)27-19-8-7-9-24-21(19)26(18)20-15(2)11-17(12-16(20)3)23(4,5)6/h7-13H,1-6H3
InChIKeyAFAVVXUTWNSTJL-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.27
Rot. Bonds1

About 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572359) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572359
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ncccc1O2
InChIInChI=1S/C23H25N3O/c1-14-10-18-22(25-13-14)27-19-8-7-9-24-21(19)26(18)20-15(2)11-17(12-16(20)3)23(4,5)6/h7-13H,1-6H3
InChIKeyAFAVVXUTWNSTJL-UHFFFAOYSA-N
XLogP6.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572359) is 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ncccc1O2.
What is the InChIKey of 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is AFAVVXUTWNSTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-14-10-18-22(25-13-14)27-19-8-7-9-24-21(19)26(18)20-15(2)11-17(12-16(20)3)23(4,5)6/h7-13H,1-6H3.
What are the key properties of 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 359.47 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59572359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).