[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate

C24H18BrN3O4 — CID 4692123

IUPAC[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate
SMILESCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C24H18BrN3O4/c1-12(29)32-21-16-7-5-4-6-15(16)20-18(21)17(13-8-10-14(25)11-9-13)19-22(26-20)27(2)24(31)28(3)23(19)30/h4-11,17H,1-3H3
InChIKeyNVQXNQFMIQCQJV-UHFFFAOYSA-N
MW492.33 g/mol
LogP3.40
Rot. Bonds2

About [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate

[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate (PubChem CID 4692123) has the molecular formula C24H18BrN3O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate
PubChem CID4692123
Molecular FormulaC24H18BrN3O4
Molecular Weight492.33 g/mol
Exact Mass491.05
IUPAC Name[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate
SMILESCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C24H18BrN3O4/c1-12(29)32-21-16-7-5-4-6-15(16)20-18(21)17(13-8-10-14(25)11-9-13)19-22(26-20)27(2)24(31)28(3)23(19)30/h4-11,17H,1-3H3
InChIKeyNVQXNQFMIQCQJV-UHFFFAOYSA-N
XLogP3.40
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate?
The IUPAC name of [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate (CID 4692123) is [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate.
What is the SMILES notation for [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate?
The canonical SMILES for [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate is CC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate?
The InChIKey is NVQXNQFMIQCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O4/c1-12(29)32-21-16-7-5-4-6-15(16)20-18(21)17(13-8-10-14(25)11-9-13)19-22(26-20)27(2)24(31)28(3)23(19)30/h4-11,17H,1-3H3.
What are the key properties of [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate?
[2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate has a molecular weight of 492.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate is sourced from PubChem (CID 4692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).