2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C53H59ClF2N8O7 — CID 178176168

About 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178176168) has the molecular formula C53H59ClF2N8O7 and a molecular weight of 993.55 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178176168
• Molecular Formula: C53H59ClF2N8O7
• Molecular Weight: 993.55 g/mol
• Exact Mass: 992.42
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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)N4CCC(CN5CCN(Cc6nc7ccc(N8CCC(=O)NC8=O)cc7o6)CC5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C53H59ClF2N8O7/c1-31-45-42(27-38(55)48(54)47(45)46-37(50(57)66)13-15-40(69-2)49(46)56)71-53(31,34-6-4-3-5-7-34)30-58-35-10-8-33(9-11-35)51(67)63-19-16-32(17-20-63)28-61-22-24-62(25-23-61)29-44-59-39-14-12-36(26-41(39)70-44)64-21-18-43(65)60-52(64)68/h3-7,12-15,26-27,31-33,35,58H,8-11,16-25,28-30H2,1-2H3,(H2,57,66)(H,60,65,68)
• InChIKey: VSMHKYFELVZWPP-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 175.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.55
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178176168) is 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-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)N4CCC(CN5CCN(Cc6nc7ccc(N8CCC(=O)NC8=O)cc7o6)CC5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is VSMHKYFELVZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59ClF2N8O7/c1-31-45-42(27-38(55)48(54)47(45)46-37(50(57)66)13-15-40(69-2)49(46)56)71-53(31,34-6-4-3-5-7-34)30-58-35-10-8-33(9-11-35)51(67)63-19-16-32(17-20-63)28-61-22-24-62(25-23-61)29-44-59-39-14-12-36(26-41(39)70-44)64-21-18-43(65)60-52(64)68/h3-7,12-15,26-27,31-33,35,58H,8-11,16-25,28-30H2,1-2H3,(H2,57,66)(H,60,65,68).

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

2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 993.55 g/mol, XLogP of 7.58, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[4-[[4-[[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).