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

C48H57Cl2F4N7O6 — CID 146583818

IUPAC(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C48H57Cl2F4N7O6/c1-29-43(63)56-38(27-66-7)44(64)57-47(22-30-9-13-33(49)14-10-30)17-8-18-60(28-47)45(65)32(23-48(52,53)54)19-42(62)61(29)25-36-37(51)20-34(50)21-40(36)67-35-15-11-31(12-16-35)39-24-55-41(59(39)6)26-58(5)46(2,3)4/h9-16,20-21,24,29,32,38H,8,17-19,22-23,25-28H2,1-7H3,(H,56,63)(H,57,64)/t29-,32-,38-,47+/m0/s1
InChIKeyPWKMYIWEJQMBAV-VMXJDLLESA-N
MW974.92 g/mol
LogP8.10
Rot. Bonds12

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

(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583818) has the molecular formula C48H57Cl2F4N7O6 and a molecular weight of 974.92 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146583818
Molecular FormulaC48H57Cl2F4N7O6
Molecular Weight974.92 g/mol
Exact Mass973.37
IUPAC Name(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C48H57Cl2F4N7O6/c1-29-43(63)56-38(27-66-7)44(64)57-47(22-30-9-13-33(49)14-10-30)17-8-18-60(28-47)45(65)32(23-48(52,53)54)19-42(62)61(29)25-36-37(51)20-34(50)21-40(36)67-35-15-11-31(12-16-35)39-24-55-41(59(39)6)26-58(5)46(2,3)4/h9-16,20-21,24,29,32,38H,8,17-19,22-23,25-28H2,1-7H3,(H,56,63)(H,57,64)/t29-,32-,38-,47+/m0/s1
InChIKeyPWKMYIWEJQMBAV-VMXJDLLESA-N
XLogP8.10
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.92
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583818) is (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-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-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.
What is the InChIKey of (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is PWKMYIWEJQMBAV-VMXJDLLESA-N. The full InChI is InChI=1S/C48H57Cl2F4N7O6/c1-29-43(63)56-38(27-66-7)44(64)57-47(22-30-9-13-33(49)14-10-30)17-8-18-60(28-47)45(65)32(23-48(52,53)54)19-42(62)61(29)25-36-37(51)20-34(50)21-40(36)67-35-15-11-31(12-16-35)39-24-55-41(59(39)6)26-58(5)46(2,3)4/h9-16,20-21,24,29,32,38H,8,17-19,22-23,25-28H2,1-7H3,(H,56,63)(H,57,64)/t29-,32-,38-,47+/m0/s1.
What are the key properties of (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 974.92 g/mol, XLogP of 8.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).