(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C46H52Cl2F3N7O6 — CID 146583824

About (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583824) has the molecular formula C46H52Cl2F3N7O6 and a molecular weight of 926.86 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146583824
• Molecular Formula: C46H52Cl2F3N7O6
• Molecular Weight: 926.86 g/mol
• Exact Mass: 925.33
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](C2CC(F)(F)C2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
• InChI: InChI=1S/C46H52Cl2F3N7O6/c1-27-42(61)53-37(25-59)43(62)54-45(19-28-6-10-31(47)11-7-28)14-5-15-57(26-45)44(63)34(30-20-46(50,51)21-30)18-41(60)58(27)23-35-36(49)16-32(48)17-39(35)64-33-12-8-29(9-13-33)38-22-52-40(56(38)4)24-55(2)3/h6-13,16-17,22,27,30,34,37,59H,5,14-15,18-21,23-26H2,1-4H3,(H,53,61)(H,54,62)/t27-,34-,37-,45+/m0/s1
• InChIKey: RDFNMPFZMKMDOV-QHXXSHDGSA-N
• XLogP: 6.37
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583824) is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](C2CC(F)(F)C2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.

What is the InChIKey of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is RDFNMPFZMKMDOV-QHXXSHDGSA-N. The full InChI is InChI=1S/C46H52Cl2F3N7O6/c1-27-42(61)53-37(25-59)43(62)54-45(19-28-6-10-31(47)11-7-28)14-5-15-57(26-45)44(63)34(30-20-46(50,51)21-30)18-41(60)58(27)23-35-36(49)16-32(48)17-39(35)64-33-12-8-29(9-13-33)38-22-52-40(56(38)4)24-55(2)3/h6-13,16-17,22,27,30,34,37,59H,5,14-15,18-21,23-26H2,1-4H3,(H,53,61)(H,54,62)/t27-,34-,37-,45+/m0/s1.

What are the key properties of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 926.86 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).