12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one

C57H40N6O5 — CID 139429240

About 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one

12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one (PubChem CID 139429240) has the molecular formula C57H40N6O5 and a molecular weight of 888.98 g/mol. Its IUPAC name is 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one.

Molecular Properties

• Compound Name: 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one
• PubChem CID: 139429240
• Molecular Formula: C57H40N6O5
• Molecular Weight: 888.98 g/mol
• Exact Mass: 888.31
• IUPAC Name: 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one
• SMILES: Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)c4)cn3)cccc12
• InChI: InChI=1S/C57H40N6O5/c1-31-11-19-43-42-9-6-10-44(52(42)66-53(43)61-31)49-22-18-38(30-58-49)40-7-4-5-8-41(40)39-24-34(14-16-36-26-47-50(59-28-36)45-20-12-32(2)62-54(45)67-56(47)64)23-35(25-39)15-17-37-27-48-51(60-29-37)46-21-13-33(3)63-55(46)68-57(48)65/h4-13,18-30H,14-17H2,1-3H3
• InChIKey: JYPVBOIYZGWBON-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 150.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.98
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?

The IUPAC name of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one (CID 139429240) is 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one.

What is the SMILES notation for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?

The canonical SMILES for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)c4)cn3)cccc12.

What is the InChIKey of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?

The InChIKey is JYPVBOIYZGWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6O5/c1-31-11-19-43-42-9-6-10-44(52(42)66-53(43)61-31)49-22-18-38(30-58-49)40-7-4-5-8-41(40)39-24-34(14-16-36-26-47-50(59-28-36)45-20-12-32(2)62-54(45)67-56(47)64)23-35(25-39)15-17-37-27-48-51(60-29-37)46-21-13-33(3)63-55(46)68-57(48)65/h4-13,18-30H,14-17H2,1-3H3.

What are the key properties of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?

12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one has a molecular weight of 888.98 g/mol, XLogP of 11.97, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one is sourced from PubChem (CID 139429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).