[2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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

C51H51FN8O9 — CID 177345856

About [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 177345856) has the molecular formula C51H51FN8O9 and a molecular weight of 939.01 g/mol. Its IUPAC name is [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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: 177345856
• Molecular Formula: C51H51FN8O9
• Molecular Weight: 939.01 g/mol
• Exact Mass: 938.38
• IUPAC Name: [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCC(=O)N1CC2CCC(C1)N2Cc1ccc(-n2c(-c4cc(C(C)C)c(O)cc4O)n[nH]c2=O)cc1)CC3
• InChI: InChI=1S/C51H51FN8O9/c1-5-30-33-15-40-46-35(21-59(40)48(64)36(33)22-68-49(30)65)45-38(13-12-31-25(4)37(52)16-39(53-46)44(31)45)54-51(67)69-23-43(63)57-19-28-10-11-29(20-57)58(28)18-26-6-8-27(9-7-26)60-47(55-56-50(60)66)34-14-32(24(2)3)41(61)17-42(34)62/h6-9,14-17,24,28-30,38,61-62H,5,10-13,18-23H2,1-4H3,(H,54,67)(H,56,66)
• InChIKey: OQTZAQGBRRNQFH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 214.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.01
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 177345856) is [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCC(=O)N1CC2CCC(C1)N2Cc1ccc(-n2c(-c4cc(C(C)C)c(O)cc4O)n[nH]c2=O)cc1)CC3.

What is the InChIKey of [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 OQTZAQGBRRNQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51FN8O9/c1-5-30-33-15-40-46-35(21-59(40)48(64)36(33)22-68-49(30)65)45-38(13-12-31-25(4)37(52)16-39(53-46)44(31)45)54-51(67)69-23-43(63)57-19-28-10-11-29(20-57)58(28)18-26-6-8-27(9-7-26)60-47(55-56-50(60)66)34-14-32(24(2)3)41(61)17-42(34)62/h6-9,14-17,24,28-30,38,61-62H,5,10-13,18-23H2,1-4H3,(H,54,67)(H,56,66).

What are the key properties of [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 939.01 g/mol, XLogP of 6.09, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl] N-(10-ethyl-18-fluoro-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 177345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).