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

C20H12BrN3O3 — CID 4587720

IUPAC2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C20H12BrN3O3/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)25)22-18-15(13)19(26)24-20(27)23-18/h1-8,13H,(H3,22,23,24,26,27)
InChIKeyHAWAQEIBAKBLFC-UHFFFAOYSA-N
MW422.24 g/mol
LogP2.99
Rot. Bonds1

About 2-(4-bromophenyl)-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-bromophenyl)-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 4587720) has the molecular formula C20H12BrN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-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-bromophenyl)-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 CID4587720
Molecular FormulaC20H12BrN3O3
Molecular Weight422.24 g/mol
Exact Mass421.01
IUPAC Name2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESO=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C20H12BrN3O3/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)25)22-18-15(13)19(26)24-20(27)23-18/h1-8,13H,(H3,22,23,24,26,27)
InChIKeyHAWAQEIBAKBLFC-UHFFFAOYSA-N
XLogP2.99
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenyl)-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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5-(3,4-dimethylphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217625
5-(3-bromo-4-fluorophenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 24217634
5-p-Tolyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6-trione
CID 3149273
5-(4-fluorophenyl)-1,3-dimethyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2840089
5-(4-fluorophenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 2921047
2-[4-(Trifluoromethyl)phenyl]-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 24217642
5-(3-bromophenyl)-1-methyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
CID 3132057
1,3-dimethyl-5-phenyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
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Cds1_002864
CID 2880610

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-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-bromophenyl)-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 4587720) is 2-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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 O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-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 HAWAQEIBAKBLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O3/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)25)22-18-15(13)19(26)24-20(27)23-18/h1-8,13H,(H3,22,23,24,26,27).
What are the key properties of 2-(4-bromophenyl)-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-bromophenyl)-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 422.24 g/mol, XLogP of 2.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-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 4587720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).