4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide

C81H64F3N9O8+2 — CID 123229581

About 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide

4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide (PubChem CID 123229581) has the molecular formula C81H64F3N9O8+2 and a molecular weight of 1348.45 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
• PubChem CID: 123229581
• Molecular Formula: C81H64F3N9O8+2
• Molecular Weight: 1348.45 g/mol
• Exact Mass: 1347.48
• IUPAC Name: 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
• SMILES: COc1cc[n+](-c2ccnc3c2OCCC3(NC(=O)c2ccc(F)cc2)c2ccc(-c3ccc[n+](-c4ccnc5c4OCCC5(NC(=O)c4ccc(F)cc4)c4ccc(-c5cnccc5C)cc4)c3OC)cc2)cc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CCOc3cccnc32)cc1
• InChI: InChI=1S/C81H62F3N9O8/c1-50-32-40-85-48-64(50)52-10-22-59(23-11-52)81(91-77(96)56-18-30-62(84)31-19-56)38-47-101-71-67(34-42-88-74(71)81)93-43-5-6-63(78(93)98-3)51-8-20-58(21-9-51)80(90-76(95)55-16-28-61(83)29-17-55)37-46-100-70-66(33-41-87-73(70)80)92-44-35-68(97-2)65(49-92)53-12-24-57(25-13-53)79(36-45-99-69-7-4-39-86-72(69)79)89-75(94)54-14-26-60(82)27-15-54/h4-35,39-44,48-49H,36-38,45-47H2,1-3H3,(H-2,89,90,91,94,95,96)/p+2
• InChIKey: DJYSXTBHEBDHJK-UHFFFAOYSA-P
• XLogP: 12.93
• TPSA: 192.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.45
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide?

The IUPAC name of 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide (CID 123229581) is 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide is COc1cc[n+](-c2ccnc3c2OCCC3(NC(=O)c2ccc(F)cc2)c2ccc(-c3ccc[n+](-c4ccnc5c4OCCC5(NC(=O)c4ccc(F)cc4)c4ccc(-c5cnccc5C)cc4)c3OC)cc2)cc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CCOc3cccnc32)cc1.

What is the InChIKey of 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide?

The InChIKey is DJYSXTBHEBDHJK-UHFFFAOYSA-P. The full InChI is InChI=1S/C81H62F3N9O8/c1-50-32-40-85-48-64(50)52-10-22-59(23-11-52)81(91-77(96)56-18-30-62(84)31-19-56)38-47-101-71-67(34-42-88-74(71)81)93-43-5-6-63(78(93)98-3)51-8-20-58(21-9-51)80(90-76(95)55-16-28-61(83)29-17-55)37-46-100-70-66(33-41-87-73(70)80)92-44-35-68(97-2)65(49-92)53-12-24-57(25-13-53)79(36-45-99-69-7-4-39-86-72(69)79)89-75(94)54-14-26-60(82)27-15-54/h4-35,39-44,48-49H,36-38,45-47H2,1-3H3,(H-2,89,90,91,94,95,96)/p+2.

What are the key properties of 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide?

4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide has a molecular weight of 1348.45 g/mol, XLogP of 12.93, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-[1-[4-[(4-fluorobenzoyl)amino]-4-[4-(4-methyl-3-pyridinyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-2-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-8-yl]-4-methoxypyridin-1-ium-3-yl]phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 123229581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).