2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C21H15N3O4 — CID 3149275

IUPAC2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15N3O4/c1-28-11-8-6-10(7-9-11)14-15-17(12-4-2-3-5-13(12)18(15)25)22-19-16(14)20(26)24-21(27)23-19/h2-9,14H,1H3,(H3,22,23,24,26,27)
InChIKeyVTMPHROQCDZGEN-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 3149275) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID3149275
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCOc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15N3O4/c1-28-11-8-6-10(7-9-11)14-15-17(12-4-2-3-5-13(12)18(15)25)22-19-16(14)20(26)24-21(27)23-19/h2-9,14H,1H3,(H3,22,23,24,26,27)
InChIKeyVTMPHROQCDZGEN-UHFFFAOYSA-N
XLogP2.24
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Related Compounds

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CID 660206
1-benzyl-2-hydroxy-5-(4-methoxyphenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
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10-(4-ethoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2913727
3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide
CID 44564006
10-(3-methoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3149271
5-(3,4-dimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2857530
5-(4-hydroxyphenyl)-1-methyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2893535
5-(4-ethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217630
5-(3-bromo-4,5-dimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217635
5-(2,3,4-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217640
5-[4-(trifluoromethoxy)phenyl]-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217641

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 3149275) is 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is COc1ccc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is VTMPHROQCDZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-28-11-8-6-10(7-9-11)14-15-17(12-4-2-3-5-13(12)18(15)25)22-19-16(14)20(26)24-21(27)23-19/h2-9,14H,1H3,(H3,22,23,24,26,27).
What are the key properties of 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 373.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 3149275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).