2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C51H57ClF2N8O7 — CID 178174707

About 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174707) has the molecular formula C51H57ClF2N8O7 and a molecular weight of 967.51 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174707
• Molecular Formula: C51H57ClF2N8O7
• Molecular Weight: 967.51 g/mol
• Exact Mass: 966.40
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]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)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCN4CCC(Oc5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C51H57ClF2N8O7/c1-29-41-39(27-36(53)44(52)43(41)42-34(47(55)64)17-18-37(67-3)45(42)54)69-51(29,31-9-5-4-6-10-31)28-57-32-15-13-30(14-16-32)49(65)56-22-8-23-61-24-19-33(20-25-61)68-38-12-7-11-35-46(38)60(2)59-48(35)62-26-21-40(63)58-50(62)66/h4-7,9-12,17-18,27,29-30,32-33,57H,8,13-16,19-26,28H2,1-3H3,(H2,55,64)(H,56,65)(H,58,63,66)/t29-,30?,32?,51-/m0/s1
• InChIKey: FMCVQEMDNZUBOQ-SIUNRVMTSA-N
• XLogP: 7.32
• TPSA: 182.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.51
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174707) is 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]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-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]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)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCN4CCC(Oc5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is FMCVQEMDNZUBOQ-SIUNRVMTSA-N. The full InChI is InChI=1S/C51H57ClF2N8O7/c1-29-41-39(27-36(53)44(52)43(41)42-34(47(55)64)17-18-37(67-3)45(42)54)69-51(29,31-9-5-4-6-10-31)28-57-32-15-13-30(14-16-32)49(65)56-22-8-23-61-24-19-33(20-25-61)68-38-12-7-11-35-46(38)60(2)59-48(35)62-26-21-40(63)58-50(62)66/h4-7,9-12,17-18,27,29-30,32-33,57H,8,13-16,19-26,28H2,1-3H3,(H2,55,64)(H,56,65)(H,58,63,66)/t29-,30?,32?,51-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 967.51 g/mol, XLogP of 7.32, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxypiperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).