[2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate

C47H44FN7O9 — CID 177345630

About [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate

[2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate (PubChem CID 177345630) has the molecular formula C47H44FN7O9 and a molecular weight of 869.91 g/mol. Its IUPAC name is [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate.

Molecular Properties

• Compound Name: [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate
• PubChem CID: 177345630
• Molecular Formula: C47H44FN7O9
• Molecular Weight: 869.91 g/mol
• Exact Mass: 869.32
• IUPAC Name: [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate
• SMILES: Cc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CC4(CCC(OC(=O)NC5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)C6O)CC4)C3)cc2)c(O)cc1O
• InChI: InChI=1S/C47H44FN7O9/c1-22-13-29(37(57)16-36(22)56)42-51-52-45(61)55(42)25-5-3-24(4-6-25)17-53-20-47(21-53)11-9-26(10-12-47)64-46(62)50-33-8-7-27-23(2)32(48)15-34-38(27)39(33)30-18-54-35(40(30)49-34)14-28-31(43(54)59)19-63-44(60)41(28)58/h3-6,13-16,26,33,41,56-58H,7-12,17-21H2,1-2H3,(H,50,62)(H,52,61)
• InChIKey: BHMRLRJEUHVGOK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 214.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.91
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The IUPAC name of [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate (CID 177345630) is [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate.

What is the SMILES notation for [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The canonical SMILES for [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate is Cc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CC4(CCC(OC(=O)NC5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)C6O)CC4)C3)cc2)c(O)cc1O.

What is the InChIKey of [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The InChIKey is BHMRLRJEUHVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44FN7O9/c1-22-13-29(37(57)16-36(22)56)42-51-52-45(61)55(42)25-5-3-24(4-6-25)17-53-20-47(21-53)11-9-26(10-12-47)64-46(62)50-33-8-7-27-23(2)32(48)15-34-38(27)39(33)30-18-54-35(40(30)49-34)14-28-31(43(54)59)19-63-44(60)41(28)58/h3-6,13-16,26,33,41,56-58H,7-12,17-21H2,1-2H3,(H,50,62)(H,52,61).

What are the key properties of [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

[2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate has a molecular weight of 869.91 g/mol, XLogP of 5.38, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2-azaspiro[3.5]nonan-7-yl] N-(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate is sourced from PubChem (CID 177345630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).