5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C22H18N4O3 — CID 70822128

IUPAC5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCN1CC2=C(C1=O)C(c1ccccc1)c1c(n(-c3ccccc3)c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H18N4O3/c1-25-12-15-17(21(25)28)16(13-8-4-2-5-9-13)18-19(23-15)26(22(29)24-20(18)27)14-10-6-3-7-11-14/h2-11,16,23H,12H2,1H3,(H,24,27,29)
InChIKeySNULEDYBIBWRCU-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.81
Rot. Bonds2

About 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 70822128) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID70822128
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCN1CC2=C(C1=O)C(c1ccccc1)c1c(n(-c3ccccc3)c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H18N4O3/c1-25-12-15-17(21(25)28)16(13-8-4-2-5-9-13)18-19(23-15)26(22(29)24-20(18)27)14-10-6-3-7-11-14/h2-11,16,23H,12H2,1H3,(H,24,27,29)
InChIKeySNULEDYBIBWRCU-UHFFFAOYSA-N
XLogP1.81
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 70822128) is 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is CN1CC2=C(C1=O)C(c1ccccc1)c1c(n(-c3ccccc3)c(=O)[nH]c1=O)N2.
What is the InChIKey of 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is SNULEDYBIBWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-25-12-15-17(21(25)28)16(13-8-4-2-5-9-13)18-19(23-15)26(22(29)24-20(18)27)14-10-6-3-7-11-14/h2-11,16,23H,12H2,1H3,(H,24,27,29).
What are the key properties of 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 386.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8,13-diphenyl-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 70822128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).