[1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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

C54H57FN8O10 — CID 177345842

About [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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

[1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 177345842) has the molecular formula C54H57FN8O10 and a molecular weight of 997.09 g/mol. Its IUPAC name is [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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: [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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: 177345842
• Molecular Formula: C54H57FN8O10
• Molecular Weight: 997.09 g/mol
• Exact Mass: 996.42
• IUPAC Name: [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OC(C)(C)C(=O)N1CC2(CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC2)C1)CC3
• InChI: InChI=1S/C54H57FN8O10/c1-7-54(71)36-19-40-45-34(23-62(40)47(66)35(36)24-72-49(54)68)44-38(13-12-31-28(4)37(55)20-39(56-45)43(31)44)57-51(70)73-52(5,6)48(67)61-25-53(26-61)14-16-60(17-15-53)22-29-8-10-30(11-9-29)63-46(58-59-50(63)69)33-18-32(27(2)3)41(64)21-42(33)65/h8-11,18-21,27,38,64-65,71H,7,12-17,22-26H2,1-6H3,(H,57,70)(H,59,69)/t38?,54-/m0/s1
• InChIKey: DHTGEZVMTFNDAN-SAQOVYHLSA-N
• XLogP: 6.22
• TPSA: 234.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.09
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 177345842) is [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OC(C)(C)C(=O)N1CC2(CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC2)C1)CC3.

What is the InChIKey of [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 DHTGEZVMTFNDAN-SAQOVYHLSA-N. The full InChI is InChI=1S/C54H57FN8O10/c1-7-54(71)36-19-40-45-34(23-62(40)47(66)35(36)24-72-49(54)68)44-38(13-12-31-28(4)37(55)20-39(56-45)43(31)44)57-51(70)73-52(5,6)48(67)61-25-53(26-61)14-16-60(17-15-53)22-29-8-10-30(11-9-29)63-46(58-59-50(63)69)33-18-32(27(2)3)41(64)21-42(33)65/h8-11,18-21,27,38,64-65,71H,7,12-17,22-26H2,1-6H3,(H,57,70)(H,59,69)/t38?,54-/m0/s1.

What are the key properties of [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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?

[1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 997.09 g/mol, XLogP of 6.22, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methyl-1-oxopropan-2-yl] N-[(10S)-10-ethyl-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 177345842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).