cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride

C71H97ClCsFN12O12Si2 — CID 172948176

IUPACcesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride
SMILESC.C.C.C#C[Si](C)(C)C.C[Si](C)(C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2ccon2)N1OCc1ccccc1.[Cs+].[F-]
InChIInChI=1S/C19H25N3O3Si.C16H17N3O3.C14H16ClN3O3.C14H17N3O3.C5H10Si.3CH4.Cs.FH/c1-26(2,3)18-11-16(20-25-18)17-10-9-15-12-21(17)19(23)22(15)24-13-14-7-5-4-6-8-14;20-16-18-10-13(6-7-15(18)14-8-9-21-17-14)19(16)22-11-12-4-2-1-3-5-12;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;1-5-6(2,3)4;;;;;/h4-8,11,15,17H,9-10,12-13H2,1-3H3;1-5,8-9,13,15H,6-7,10-11H2;1-5,11-12,20H,6-9H2;1-5,8,12-13,19H,6-7,9-10H2;1H,2-4H3;3*1H4;;1H/q;;;;;;;;+1;/p-1/b;;16-13-;15-8+;;;;;;/t15-,17+;13-,15+;11-,12+;12-,13+;;;;;;/m1110....../s1
InChIKeyXRVATNIAARRLCL-FFQISQPRSA-M
MW1554.16 g/mol
LogP7.71
Rot. Bonds17

About cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride

cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride (PubChem CID 172948176) has the molecular formula C71H97ClCsFN12O12Si2 and a molecular weight of 1554.16 g/mol. Its IUPAC name is cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride.

Molecular Properties

Compound Namecesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride
PubChem CID172948176
Molecular FormulaC71H97ClCsFN12O12Si2
Molecular Weight1554.16 g/mol
Exact Mass1552.56
IUPAC Namecesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride
SMILESC.C.C.C#C[Si](C)(C)C.C[Si](C)(C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2ccon2)N1OCc1ccccc1.[Cs+].[F-]
InChIInChI=1S/C19H25N3O3Si.C16H17N3O3.C14H16ClN3O3.C14H17N3O3.C5H10Si.3CH4.Cs.FH/c1-26(2,3)18-11-16(20-25-18)17-10-9-15-12-21(17)19(23)22(15)24-13-14-7-5-4-6-8-14;20-16-18-10-13(6-7-15(18)14-8-9-21-17-14)19(16)22-11-12-4-2-1-3-5-12;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;1-5-6(2,3)4;;;;;/h4-8,11,15,17H,9-10,12-13H2,1-3H3;1-5,8-9,13,15H,6-7,10-11H2;1-5,11-12,20H,6-9H2;1-5,8,12-13,19H,6-7,9-10H2;1H,2-4H3;3*1H4;;1H/q;;;;;;;;+1;/p-1/b;;16-13-;15-8+;;;;;;/t15-,17+;13-,15+;11-,12+;12-,13+;;;;;;/m1110....../s1
InChIKeyXRVATNIAARRLCL-FFQISQPRSA-M
XLogP7.71
TPSA248.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.16
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride?
The IUPAC name of cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride (CID 172948176) is cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride.
What is the SMILES notation for cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride?
The canonical SMILES for cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride is C.C.C.C#C[Si](C)(C)C.C[Si](C)(C)c1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1.O=C1N2C[C@@H](CC[C@H]2/C(Cl)=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2/C=N/O)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2ccon2)N1OCc1ccccc1.[Cs+].[F-].
What is the InChIKey of cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride?
The InChIKey is XRVATNIAARRLCL-FFQISQPRSA-M. The full InChI is InChI=1S/C19H25N3O3Si.C16H17N3O3.C14H16ClN3O3.C14H17N3O3.C5H10Si.3CH4.Cs.FH/c1-26(2,3)18-11-16(20-25-18)17-10-9-15-12-21(17)19(23)22(15)24-13-14-7-5-4-6-8-14;20-16-18-10-13(6-7-15(18)14-8-9-21-17-14)19(16)22-11-12-4-2-1-3-5-12;15-13(16-20)12-7-6-11-8-17(12)14(19)18(11)21-9-10-4-2-1-3-5-10;18-14-16-9-13(7-6-12(16)8-15-19)17(14)20-10-11-4-2-1-3-5-11;1-5-6(2,3)4;;;;;/h4-8,11,15,17H,9-10,12-13H2,1-3H3;1-5,8-9,13,15H,6-7,10-11H2;1-5,11-12,20H,6-9H2;1-5,8,12-13,19H,6-7,9-10H2;1H,2-4H3;3*1H4;;1H/q;;;;;;;;+1;/p-1/b;;16-13-;15-8+;;;;;;/t15-,17+;13-,15+;11-,12+;12-,13+;;;;;;/m1110....../s1.
What are the key properties of cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride?
cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride has a molecular weight of 1554.16 g/mol, XLogP of 7.71, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;ethynyl(trimethyl)silane;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;methane;(2S,5R)-2-(1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-6-phenylmethoxy-2-(5-trimethylsilyl-1,2-oxazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;fluoride is sourced from PubChem (CID 172948176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).