tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C24H22Br2N2O6 — CID 130297367

About tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297367) has the molecular formula C24H22Br2N2O6 and a molecular weight of 594.26 g/mol. Its IUPAC name is tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• PubChem CID: 130297367
• Molecular Formula: C24H22Br2N2O6
• Molecular Weight: 594.26 g/mol
• Exact Mass: 591.98
• IUPAC Name: tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(Br)c3c2n(c1=O)CC(c1ccc(Br)cc1)O3
• InChI: InChI=1S/C24H22Br2N2O6/c1-24(2,3)34-17(29)10-27-22(31)18-20(30)14-8-9-15(26)21-19(14)28(23(18)32)11-16(33-21)12-4-6-13(25)7-5-12/h4-9,16,30H,10-11H2,1-3H3,(H,27,31)
• InChIKey: JCGRAJJRDLXPGX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297367) is tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(Br)c3c2n(c1=O)CC(c1ccc(Br)cc1)O3.

What is the InChIKey of tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The InChIKey is JCGRAJJRDLXPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O6/c1-24(2,3)34-17(29)10-27-22(31)18-20(30)14-8-9-15(26)21-19(14)28(23(18)32)11-16(33-21)12-4-6-13(25)7-5-12/h4-9,16,30H,10-11H2,1-3H3,(H,27,31).

What are the key properties of tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 594.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).