(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C36H32F3N3O5S — CID 169314586

IUPAC(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@H]1CC[C@@H](SCC(=O)c2ccccc2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C36H32F3N3O5S/c1-21-12-13-31(48-20-30(43)23-10-6-3-7-11-23)29-18-41(21)36(46)32-34(47-19-22-8-4-2-5-9-22)33(44)26(17-42(29)32)35(45)40-16-25-27(38)14-24(37)15-28(25)39/h2-11,14-15,17,21,29,31H,12-13,16,18-20H2,1H3,(H,40,45)/t21-,29+,31+/m0/s1
InChIKeyPWWIYNWILVMDRZ-HQAIZHAKSA-N
MW675.73 g/mol
LogP5.94
Rot. Bonds10

About (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 169314586) has the molecular formula C36H32F3N3O5S and a molecular weight of 675.73 g/mol. Its IUPAC name is (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID169314586
Molecular FormulaC36H32F3N3O5S
Molecular Weight675.73 g/mol
Exact Mass675.20
IUPAC Name(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESC[C@H]1CC[C@@H](SCC(=O)c2ccccc2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C36H32F3N3O5S/c1-21-12-13-31(48-20-30(43)23-10-6-3-7-11-23)29-18-41(21)36(46)32-34(47-19-22-8-4-2-5-9-22)33(44)26(17-42(29)32)35(45)40-16-25-27(38)14-24(37)15-28(25)39/h2-11,14-15,17,21,29,31H,12-13,16,18-20H2,1H3,(H,40,45)/t21-,29+,31+/m0/s1
InChIKeyPWWIYNWILVMDRZ-HQAIZHAKSA-N
XLogP5.94
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate
CID 163235107
(1R,10S,11R,13R)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235118
(1R,10S,11R,13S)-11-hydroxy-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235125
(1R,10S,11S,13R)-11-fluoro-13-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235274
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170339098
(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169314729
(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide
CID 170283690
(1S,11S,14R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 155155413
(1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155190240
(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314765
(1R,10S,13S)-13-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235162

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 169314586) is (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@H]1CC[C@@H](SCC(=O)c2ccccc2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.
What is the InChIKey of (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is PWWIYNWILVMDRZ-HQAIZHAKSA-N. The full InChI is InChI=1S/C36H32F3N3O5S/c1-21-12-13-31(48-20-30(43)23-10-6-3-7-11-23)29-18-41(21)36(46)32-34(47-19-22-8-4-2-5-9-22)33(44)26(17-42(29)32)35(45)40-16-25-27(38)14-24(37)15-28(25)39/h2-11,14-15,17,21,29,31H,12-13,16,18-20H2,1H3,(H,40,45)/t21-,29+,31+/m0/s1.
What are the key properties of (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 675.73 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 169314586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).