5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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

C61H40FN5O4 — CID 164717258

About 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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

5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 164717258) has the molecular formula C61H40FN5O4 and a molecular weight of 926.02 g/mol. Its IUPAC name is 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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: 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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: 164717258
• Molecular Formula: C61H40FN5O4
• Molecular Weight: 926.02 g/mol
• Exact Mass: 925.31
• IUPAC Name: 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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: O=c1oc2ncccc2c2ncc(CCc3cc(CCc4cnc5c(c4)c(=O)oc4ncccc45)cc(-c4cc(F)ccc4-c4cnc(-c5ccccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cc12
• InChI: InChI=1S/C61H40FN5O4/c62-46-23-24-47(54-36-65-55(44-11-5-2-6-12-44)33-51(54)43-21-19-42(20-22-43)41-9-3-1-4-10-41)50(32-46)45-28-37(15-17-39-30-52-56(66-34-39)48-13-7-25-63-58(48)70-60(52)68)27-38(29-45)16-18-40-31-53-57(67-35-40)49-14-8-26-64-59(49)71-61(53)69/h1-14,19-36H,15-18H2
• InChIKey: WAXQMLRONBSSML-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 124.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.02
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 164717258) is 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 O=c1oc2ncccc2c2ncc(CCc3cc(CCc4cnc5c(c4)c(=O)oc4ncccc45)cc(-c4cc(F)ccc4-c4cnc(-c5ccccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cc12.

What is the InChIKey of 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 WAXQMLRONBSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40FN5O4/c62-46-23-24-47(54-36-65-55(44-11-5-2-6-12-44)33-51(54)43-21-19-42(20-22-43)41-9-3-1-4-10-41)50(32-46)45-28-37(15-17-39-30-52-56(66-34-39)48-13-7-25-63-58(48)70-60(52)68)27-38(29-45)16-18-40-31-53-57(67-35-40)49-14-8-26-64-59(49)71-61(53)69/h1-14,19-36H,15-18H2.

What are the key properties of 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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?

5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 926.02 g/mol, XLogP of 13.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(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 164717258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).