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

C21H14BrN3O3 — CID 3132057

IUPAC2-(3-bromophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C21H14BrN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-5-4-6-11(22)9-10)15-17(23-19)12-7-2-3-8-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28)
InChIKeyNZLABGLSVFGMOH-UHFFFAOYSA-N
MW436.27 g/mol
LogP3.00
Rot. Bonds1

About 2-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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 3132057) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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 CID3132057
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name2-(3-bromophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C21H14BrN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-5-4-6-11(22)9-10)15-17(23-19)12-7-2-3-8-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28)
InChIKeyNZLABGLSVFGMOH-UHFFFAOYSA-N
XLogP3.00
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromophenyl)-7-methyl-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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 3132057) is 2-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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 Cn1c2c(c(=O)[nH]c1=O)C(c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromophenyl)-7-methyl-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 NZLABGLSVFGMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c1-25-19-16(20(27)24-21(25)28)14(10-5-4-6-11(22)9-10)15-17(23-19)12-7-2-3-8-13(12)18(15)26/h2-9,14,23H,1H3,(H,24,27,28).
What are the key properties of 2-(3-bromophenyl)-7-methyl-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-(3-bromophenyl)-7-methyl-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 436.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-methyl-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 3132057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).