12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C28H23N3O3 — CID 20898844

IUPAC12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccccc2)cc1
InChIInChI=1S/C28H23N3O3/c1-17-13-15-18(16-14-17)23-22-24(29(2)28(33)30(3)27(22)32)25-26(19-9-5-4-6-10-19)34-21-12-8-7-11-20(21)31(23)25/h4-16,26H,1-3H3
InChIKeyOTUQWCJSLSJFGB-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.49
Rot. Bonds2

About 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 20898844) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID20898844
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccccc2)cc1
InChIInChI=1S/C28H23N3O3/c1-17-13-15-18(16-14-17)23-22-24(29(2)28(33)30(3)27(22)32)25-26(19-9-5-4-6-10-19)34-21-12-8-7-11-20(21)31(23)25/h4-16,26H,1-3H3
InChIKeyOTUQWCJSLSJFGB-UHFFFAOYSA-N
XLogP4.49
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 20898844) is 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccccc2)cc1.
What is the InChIKey of 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is OTUQWCJSLSJFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-17-13-15-18(16-14-17)23-22-24(29(2)28(33)30(3)27(22)32)25-26(19-9-5-4-6-10-19)34-21-12-8-7-11-20(21)31(23)25/h4-16,26H,1-3H3.
What are the key properties of 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 449.51 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 20898844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).