[2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane

C54H59FN6O8 — CID 177345728

About [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane

[2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane (PubChem CID 177345728) has the molecular formula C54H59FN6O8 and a molecular weight of 939.10 g/mol. Its IUPAC name is [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane.

Molecular Properties

• Compound Name: [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane
• PubChem CID: 177345728
• Molecular Formula: C54H59FN6O8
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.44
• IUPAC Name: [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane
• SMILES: CC.CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OC1CC2(C1)CN(CC1CN(Cc4ccc5c(c4)CN(C(=O)c4cc(C)c(O)cc4O)C5)C1)C2)CC3
• InChI: InChI=1S/C52H53FN6O8.C2H6/c1-4-33-35-11-42-47-37(22-59(42)49(63)38(35)23-66-50(33)64)46-40(8-7-34-27(3)39(53)12-41(54-47)45(34)46)55-51(65)67-32-14-52(15-32)24-57(25-52)19-29-17-56(18-29)16-28-5-6-30-20-58(21-31(30)10-28)48(62)36-9-26(2)43(60)13-44(36)61;1-2/h5-6,9-13,29,32-33,40,60-61H,4,7-8,14-25H2,1-3H3,(H,55,65);1-2H3
• InChIKey: IYNDRWQBHGIEPV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 166.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.10
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane?

The IUPAC name of [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane (CID 177345728) is [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane.

What is the SMILES notation for [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane?

The canonical SMILES for [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane is CC.CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OC1CC2(C1)CN(CC1CN(Cc4ccc5c(c4)CN(C(=O)c4cc(C)c(O)cc4O)C5)C1)C2)CC3.

What is the InChIKey of [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane?

The InChIKey is IYNDRWQBHGIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53FN6O8.C2H6/c1-4-33-35-11-42-47-37(22-59(42)49(63)38(35)23-66-50(33)64)46-40(8-7-34-27(3)39(53)12-41(54-47)45(34)46)55-51(65)67-32-14-52(15-32)24-57(25-52)19-29-17-56(18-29)16-28-5-6-30-20-58(21-31(30)10-28)48(62)36-9-26(2)43(60)13-44(36)61;1-2/h5-6,9-13,29,32-33,40,60-61H,4,7-8,14-25H2,1-3H3,(H,55,65);1-2H3.

What are the key properties of [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane?

[2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane has a molecular weight of 939.10 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]azetidin-3-yl]methyl]-2-azaspiro[3.3]heptan-6-yl] 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;ethane is sourced from PubChem (CID 177345728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).