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

C36H35F3N4O7S — CID 169314487

IUPAC(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
SMILESC[C@H]1CC[C@]2(CC(C#CC(C)(C)S(C)(=O)=O)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C36H35F3N4O7S/c1-21-10-13-36(16-24(41-50-36)11-12-35(2,3)51(4,47)48)29-19-42(21)34(46)30-32(49-20-22-8-6-5-7-9-22)31(44)26(18-43(29)30)33(45)40-17-25-27(38)14-23(37)15-28(25)39/h5-9,14-15,18,21,29H,10,13,16-17,19-20H2,1-4H3,(H,40,45)/t21-,29+,36-/m0/s1
InChIKeyTYMVZWCNVNTLJG-NCUBZGQGSA-N
MW724.76 g/mol
LogP4.30
Rot. Bonds7

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

(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (PubChem CID 169314487) has the molecular formula C36H35F3N4O7S and a molecular weight of 724.76 g/mol. Its IUPAC name is (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
PubChem CID169314487
Molecular FormulaC36H35F3N4O7S
Molecular Weight724.76 g/mol
Exact Mass724.22
IUPAC Name(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
SMILESC[C@H]1CC[C@]2(CC(C#CC(C)(C)S(C)(=O)=O)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C36H35F3N4O7S/c1-21-10-13-36(16-24(41-50-36)11-12-35(2,3)51(4,47)48)29-19-42(21)34(46)30-32(49-20-22-8-6-5-7-9-22)31(44)26(18-43(29)30)33(45)40-17-25-27(38)14-23(37)15-28(25)39/h5-9,14-15,18,21,29H,10,13,16-17,19-20H2,1-4H3,(H,40,45)/t21-,29+,36-/m0/s1
InChIKeyTYMVZWCNVNTLJG-NCUBZGQGSA-N
XLogP4.30
TPSA136.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(1R,10S,13S)-N-[(2,4-difluoro-6-methylphenyl)methyl]-3',10-dimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314749
(1R,10S,13S)-6-methoxy-10-methyl-5,8-dioxo-3'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314384
(1'R,5S,10'S)-2-ethyl-10'-methyl-3,5',8'-trioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314351
(1R,10R,13S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methoxy-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314356
(1R,10S,13S)-3'-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314898
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-3'-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314725
(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
(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314911
(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
(1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314817
(1'R,5S,10'S)-6'-methoxy-10'-methyl-3,5',8'-trioxo-2-[(1S)-1-phenylethyl]-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314498

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The IUPAC name of (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 169314487) is (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.
What is the SMILES notation for (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The canonical SMILES for (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is C[C@H]1CC[C@]2(CC(C#CC(C)(C)S(C)(=O)=O)=NO2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.
What is the InChIKey of (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The InChIKey is TYMVZWCNVNTLJG-NCUBZGQGSA-N. The full InChI is InChI=1S/C36H35F3N4O7S/c1-21-10-13-36(16-24(41-50-36)11-12-35(2,3)51(4,47)48)29-19-42(21)34(46)30-32(49-20-22-8-6-5-7-9-22)31(44)26(18-43(29)30)33(45)40-17-25-27(38)14-23(37)15-28(25)39/h5-9,14-15,18,21,29H,10,13,16-17,19-20H2,1-4H3,(H,40,45)/t21-,29+,36-/m0/s1.
What are the key properties of (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide has a molecular weight of 724.76 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is sourced from PubChem (CID 169314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).