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

C20H14BrN3O4 — CID 23792703

IUPAC2-(5-bromofuran-2-yl)-5,7-dimethyl-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)n(C)c1=O)C(c1ccc(Br)o1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C20H14BrN3O4/c1-23-18-15(19(26)24(2)20(23)27)13(11-7-8-12(21)28-11)14-16(22-18)9-5-3-4-6-10(9)17(14)25/h3-8,13,22H,1-2H3
InChIKeyBCBCEPLDENQUSU-UHFFFAOYSA-N
MW440.25 g/mol
LogP2.60
Rot. Bonds1

About 2-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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 23792703) has the molecular formula C20H14BrN3O4 and a molecular weight of 440.25 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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 CID23792703
Molecular FormulaC20H14BrN3O4
Molecular Weight440.25 g/mol
Exact Mass439.02
IUPAC Name2-(5-bromofuran-2-yl)-5,7-dimethyl-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)n(C)c1=O)C(c1ccc(Br)o1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C20H14BrN3O4/c1-23-18-15(19(26)24(2)20(23)27)13(11-7-8-12(21)28-11)14-16(22-18)9-5-3-4-6-10(9)17(14)25/h3-8,13,22H,1-2H3
InChIKeyBCBCEPLDENQUSU-UHFFFAOYSA-N
XLogP2.60
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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 23792703) is 2-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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)n(C)c1=O)C(c1ccc(Br)o1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5,7-dimethyl-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 BCBCEPLDENQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4/c1-23-18-15(19(26)24(2)20(23)27)13(11-7-8-12(21)28-11)14-16(22-18)9-5-3-4-6-10(9)17(14)25/h3-8,13,22H,1-2H3.
What are the key properties of 2-(5-bromofuran-2-yl)-5,7-dimethyl-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-(5-bromofuran-2-yl)-5,7-dimethyl-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 440.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5,7-dimethyl-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 23792703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).