[4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate

C68H76ClF4N9O9 — CID 178175975

About [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate

[4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate (PubChem CID 178175975) has the molecular formula C68H76ClF4N9O9 and a molecular weight of 1274.85 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate
• PubChem CID: 178175975
• Molecular Formula: C68H76ClF4N9O9
• Molecular Weight: 1274.85 g/mol
• Exact Mass: 1273.54
• IUPAC Name: [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CN(C(=O)OCc1ccc(CN(C)C)cc1)C1CCC(C(=O)N2CCC3(CC2)CC(N2CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC2)C3)CC1)c1ccccc1
• InChI: InChI=1S/C68H76ClF4N9O9/c1-39-54-52(33-50(71)58(69)57(54)56-47(62(74)85)18-19-51(59(56)72)89-31-30-83)91-68(39,44-8-6-5-7-9-44)38-82(66(88)90-37-41-12-10-40(11-13-41)36-77(2)3)45-16-14-43(15-17-45)64(86)80-28-23-67(24-29-80)34-46(35-67)79-25-20-42(21-26-79)55-49(70)32-48-61(60(55)73)78(4)76-63(48)81-27-22-53(84)75-65(81)87/h5-13,18-19,32-33,39,42-43,45-46,83H,14-17,20-31,34-38H2,1-4H3,(H2,74,85)(H,75,84,87)
• InChIKey: NXSUXSSTOUKFED-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 205.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.85
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate?

The IUPAC name of [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate (CID 178175975) is [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CN(C(=O)OCc1ccc(CN(C)C)cc1)C1CCC(C(=O)N2CCC3(CC2)CC(N2CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC2)C3)CC1)c1ccccc1.

What is the InChIKey of [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate?

The InChIKey is NXSUXSSTOUKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76ClF4N9O9/c1-39-54-52(33-50(71)58(69)57(54)56-47(62(74)85)18-19-51(59(56)72)89-31-30-83)91-68(39,44-8-6-5-7-9-44)38-82(66(88)90-37-41-12-10-40(11-13-41)36-77(2)3)45-16-14-43(15-17-45)64(86)80-28-23-67(24-29-80)34-46(35-67)79-25-20-42(21-26-79)55-49(70)32-48-61(60(55)73)78(4)76-63(48)81-27-22-53(84)75-65(81)87/h5-13,18-19,32-33,39,42-43,45-46,83H,14-17,20-31,34-38H2,1-4H3,(H2,74,85)(H,75,84,87).

What are the key properties of [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate?

[4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate has a molecular weight of 1274.85 g/mol, XLogP of 10.67, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 178175975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).