2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid

C20H14Br2N2O6 — CID 118981964

About 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid

2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 118981964) has the molecular formula C20H14Br2N2O6 and a molecular weight of 538.15 g/mol. Its IUPAC name is 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
• PubChem CID: 118981964
• Molecular Formula: C20H14Br2N2O6
• Molecular Weight: 538.15 g/mol
• Exact Mass: 535.92
• IUPAC Name: 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(Br)ccc3c2n(c1=O)CC(c1ccc(Br)cc1)O3
• InChI: InChI=1S/C20H14Br2N2O6/c21-10-3-1-9(2-4-10)13-8-24-17-12(30-13)6-5-11(22)15(17)18(27)16(20(24)29)19(28)23-7-14(25)26/h1-6,13,27H,7-8H2,(H,23,28)(H,25,26)
• InChIKey: CPVXYQBSKSMMAX-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.15
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid (CID 118981964) is 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(Br)ccc3c2n(c1=O)CC(c1ccc(Br)cc1)O3.

What is the InChIKey of 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The InChIKey is CPVXYQBSKSMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2O6/c21-10-3-1-9(2-4-10)13-8-24-17-12(30-13)6-5-11(22)15(17)18(27)16(20(24)29)19(28)23-7-14(25)26/h1-6,13,27H,7-8H2,(H,23,28)(H,25,26).

What are the key properties of 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 538.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).