2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C55H61F3N8O6 — CID 178174625

About 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174625) has the molecular formula C55H61F3N8O6 and a molecular weight of 987.14 g/mol. Its IUPAC name is 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174625
• Molecular Formula: C55H61F3N8O6
• Molecular Weight: 987.14 g/mol
• Exact Mass: 986.47
• IUPAC Name: 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(C)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6c(F)ccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)CC2)(C2=C=C=CC=C2)O3)c1F
• InChI: InChI=1S/C55H61F3N8O6/c1-31-41(57)28-43-46(45(31)48-38(51(59)68)15-17-42(71-4)49(48)58)32(2)55(72-43,36-8-6-5-7-9-36)30-60-37-12-10-35(11-13-37)53(69)65-25-18-33(19-26-65)29-64-23-20-34(21-24-64)47-40(56)16-14-39-50(47)63(3)62-52(39)66-27-22-44(67)61-54(66)70/h5-6,8,14-17,28,32-35,37,60H,10-13,18-27,29-30H2,1-4H3,(H2,59,68)(H,61,67,70)
• InChIKey: BUKYEUIIXHSDNV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.14
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174625) is 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(C)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6c(F)ccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)CC2)(C2=C=C=CC=C2)O3)c1F.

What is the InChIKey of 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is BUKYEUIIXHSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61F3N8O6/c1-31-41(57)28-43-46(45(31)48-38(51(59)68)15-17-42(71-4)49(48)58)32(2)55(72-43,36-8-6-5-7-9-36)30-60-37-12-10-35(11-13-37)53(69)65-25-18-33(19-26-65)29-64-23-20-34(21-24-64)47-40(56)16-14-39-50(47)63(3)62-52(39)66-27-22-44(67)61-54(66)70/h5-6,8,14-17,28,32-35,37,60H,10-13,18-27,29-30H2,1-4H3,(H2,59,68)(H,61,67,70).

What are the key properties of 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 987.14 g/mol, XLogP of 7.83, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclohexa-1,2,3,5-tetraen-1-yl-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-6-fluoro-1-methylindazol-7-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).