13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H27N3O4 — CID 4896452

IUPAC13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(C2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C26H27N3O4/c1-26(2)15-33-23(17-11-13-18(32-5)14-12-17)22-21-19(24(30)28(4)25(31)27(21)3)20(29(22)26)16-9-7-6-8-10-16/h6-14,23H,15H2,1-5H3
InChIKeyHCCWRYAMNCKOGP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds3

About 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 4896452) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID4896452
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(C2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C26H27N3O4/c1-26(2)15-33-23(17-11-13-18(32-5)14-12-17)22-21-19(24(30)28(4)25(31)27(21)3)20(29(22)26)16-9-7-6-8-10-16/h6-14,23H,15H2,1-5H3
InChIKeyHCCWRYAMNCKOGP-UHFFFAOYSA-N
XLogP3.57
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 4896452) is 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1ccc(C2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is HCCWRYAMNCKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2)15-33-23(17-11-13-18(32-5)14-12-17)22-21-19(24(30)28(4)25(31)27(21)3)20(29(22)26)16-9-7-6-8-10-16/h6-14,23H,15H2,1-5H3.
What are the key properties of 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 445.52 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 4896452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).