2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C53H58ClF2N7O6 — CID 178174629

About 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174629) has the molecular formula C53H58ClF2N7O6 and a molecular weight of 962.54 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174629
• Molecular Formula: C53H58ClF2N7O6
• Molecular Weight: 962.54 g/mol
• Exact Mass: 961.41
• IUPAC Name: 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC5(CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C53H58ClF2N7O6/c1-30-43-41(28-38(55)46(54)45(43)44-37(48(57)65)15-16-40(68-3)47(44)56)69-53(30,34-7-5-4-6-8-34)29-58-35-12-9-32(10-13-35)50(66)62-25-22-52(23-26-62)20-17-31(18-21-52)33-11-14-36-39(27-33)61(2)60-49(36)63-24-19-42(64)59-51(63)67/h4-8,11,14-16,27-28,30-32,35,58H,9-10,12-13,17-26,29H2,1-3H3,(H2,57,65)(H,59,64,67)
• InChIKey: BPEDKMJIJBKSRV-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 161.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.54
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174629) is 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC5(CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is BPEDKMJIJBKSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58ClF2N7O6/c1-30-43-41(28-38(55)46(54)45(43)44-37(48(57)65)15-16-40(68-3)47(44)56)69-53(30,34-7-5-4-6-8-34)29-58-35-12-9-32(10-13-35)50(66)62-25-22-52(23-26-62)20-17-31(18-21-52)33-11-14-36-39(27-33)61(2)60-49(36)63-24-19-42(64)59-51(63)67/h4-8,11,14-16,27-28,30-32,35,58H,9-10,12-13,17-26,29H2,1-3H3,(H2,57,65)(H,59,64,67).

What are the key properties of 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 962.54 g/mol, XLogP of 9.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[9-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-azaspiro[5.5]undecane-3-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).