6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one

C27H18BrClN2O3S — CID 129139146

About 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one

6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (PubChem CID 129139146) has the molecular formula C27H18BrClN2O3S and a molecular weight of 565.88 g/mol. Its IUPAC name is 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
• PubChem CID: 129139146
• Molecular Formula: C27H18BrClN2O3S
• Molecular Weight: 565.88 g/mol
• Exact Mass: 563.99
• IUPAC Name: 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
• SMILES: O=C1C(Sc2ccccn2)C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O
• InChI: InChI=1S/C27H18BrClN2O3S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24/h1-15,22-23,33H
• InChIKey: JGEOVYCGNCMTGL-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.88
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The IUPAC name of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (CID 129139146) is 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.

What is the SMILES notation for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The canonical SMILES for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is O=C1C(Sc2ccccn2)C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O.

What is the InChIKey of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The InChIKey is JGEOVYCGNCMTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN2O3S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24/h1-15,22-23,33H.

What are the key properties of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one has a molecular weight of 565.88 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is sourced from PubChem (CID 129139146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).