2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

C23H17N3O5 — CID 2847066

IUPAC2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc3c(c1)OCO3)C1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C23H17N3O5/c1-25-21-18(22(28)26(2)23(25)29)16(11-7-8-14-15(9-11)31-10-30-14)17-19(24-21)12-5-3-4-6-13(12)20(17)27/h3-9,16-17H,10H2,1-2H3
InChIKeyANBFDVKHKKQALL-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.89
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 2847066) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID2847066
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc3c(c1)OCO3)C1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C23H17N3O5/c1-25-21-18(22(28)26(2)23(25)29)16(11-7-8-14-15(9-11)31-10-30-14)17-19(24-21)12-5-3-4-6-13(12)20(17)27/h3-9,16-17H,10H2,1-2H3
InChIKeyANBFDVKHKKQALL-UHFFFAOYSA-N
XLogP1.89
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 2847066) is 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc3c(c1)OCO3)C1C(=O)c3ccccc3C1=N2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is ANBFDVKHKKQALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-25-21-18(22(28)26(2)23(25)29)16(11-7-8-14-15(9-11)31-10-30-14)17-19(24-21)12-5-3-4-6-13(12)20(17)27/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 415.41 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 2847066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).