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

C22H14BrN3O3 — CID 4860584

IUPAC2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCn1c(=O)c2c(-c3ccccc3Br)c3c(nc2n(C)c1=O)-c1ccccc1C3=O
InChIInChI=1S/C22H14BrN3O3/c1-25-20-17(21(28)26(2)22(25)29)15(13-9-5-6-10-14(13)23)16-18(24-20)11-7-3-4-8-12(11)19(16)27/h3-10H,1-2H3
InChIKeyPSCLCQJUJZTDGW-UHFFFAOYSA-N
MW448.28 g/mol
LogP3.27
Rot. Bonds1

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

2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione (PubChem CID 4860584) has the molecular formula C22H14BrN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione.

Molecular Properties

Compound Name2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
PubChem CID4860584
Molecular FormulaC22H14BrN3O3
Molecular Weight448.28 g/mol
Exact Mass447.02
IUPAC Name2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCn1c(=O)c2c(-c3ccccc3Br)c3c(nc2n(C)c1=O)-c1ccccc1C3=O
InChIInChI=1S/C22H14BrN3O3/c1-25-20-17(21(28)26(2)22(25)29)15(13-9-5-6-10-14(13)23)16-18(24-20)11-7-3-4-8-12(11)19(16)27/h3-10H,1-2H3
InChIKeyPSCLCQJUJZTDGW-UHFFFAOYSA-N
XLogP3.27
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The IUPAC name of 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione (CID 4860584) is 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione.
What is the SMILES notation for 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The canonical SMILES for 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione is Cn1c(=O)c2c(-c3ccccc3Br)c3c(nc2n(C)c1=O)-c1ccccc1C3=O.
What is the InChIKey of 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The InChIKey is PSCLCQJUJZTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O3/c1-25-20-17(21(28)26(2)22(25)29)15(13-9-5-6-10-14(13)23)16-18(24-20)11-7-3-4-8-12(11)19(16)27/h3-10H,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione has a molecular weight of 448.28 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione is sourced from PubChem (CID 4860584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).