cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate

C41H49CsF3N3O5 — CID 171826124

IUPACcesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate
SMILESC/C(C=O)=C/C(=C\N(C)C1C(=O)NCc2cc(cc(C)c2F)-c2c(C)cccc2OCc2ccc(F)c1c2)CCN1CC(F)C1.CCOC(C)=O.[CH3-].[Cs+]
InChIInChI=1S/C36H38F3N3O3.C4H8O2.CH3.Cs/c1-22(20-43)12-25(10-11-42-18-29(37)19-42)17-41(4)35-30-14-26(8-9-31(30)38)21-45-32-7-5-6-23(2)33(32)27-13-24(3)34(39)28(15-27)16-40-36(35)44;1-3-6-4(2)5;;/h5-9,12-15,17,20,29,35H,10-11,16,18-19,21H2,1-4H3,(H,40,44);3H2,1-2H3;1H3;/q;;-1;+1/b22-12-,25-17-;;;
InChIKeyIFIUSGFRHQTBOY-KPBVUCGASA-N
MW853.76 g/mol
LogP4.53
Rot. Bonds8

About cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate

cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate (PubChem CID 171826124) has the molecular formula C41H49CsF3N3O5 and a molecular weight of 853.76 g/mol. Its IUPAC name is cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate.

Molecular Properties

Compound Namecesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate
PubChem CID171826124
Molecular FormulaC41H49CsF3N3O5
Molecular Weight853.76 g/mol
Exact Mass853.27
IUPAC Namecesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate
SMILESC/C(C=O)=C/C(=C\N(C)C1C(=O)NCc2cc(cc(C)c2F)-c2c(C)cccc2OCc2ccc(F)c1c2)CCN1CC(F)C1.CCOC(C)=O.[CH3-].[Cs+]
InChIInChI=1S/C36H38F3N3O3.C4H8O2.CH3.Cs/c1-22(20-43)12-25(10-11-42-18-29(37)19-42)17-41(4)35-30-14-26(8-9-31(30)38)21-45-32-7-5-6-23(2)33(32)27-13-24(3)34(39)28(15-27)16-40-36(35)44;1-3-6-4(2)5;;/h5-9,12-15,17,20,29,35H,10-11,16,18-19,21H2,1-4H3,(H,40,44);3H2,1-2H3;1H3;/q;;-1;+1/b22-12-,25-17-;;;
InChIKeyIFIUSGFRHQTBOY-KPBVUCGASA-N
XLogP4.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate?
The IUPAC name of cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate (CID 171826124) is cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate.
What is the SMILES notation for cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate?
The canonical SMILES for cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate is C/C(C=O)=C/C(=C\N(C)C1C(=O)NCc2cc(cc(C)c2F)-c2c(C)cccc2OCc2ccc(F)c1c2)CCN1CC(F)C1.CCOC(C)=O.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate?
The InChIKey is IFIUSGFRHQTBOY-KPBVUCGASA-N. The full InChI is InChI=1S/C36H38F3N3O3.C4H8O2.CH3.Cs/c1-22(20-43)12-25(10-11-42-18-29(37)19-42)17-41(4)35-30-14-26(8-9-31(30)38)21-45-32-7-5-6-23(2)33(32)27-13-24(3)34(39)28(15-27)16-40-36(35)44;1-3-6-4(2)5;;/h5-9,12-15,17,20,29,35H,10-11,16,18-19,21H2,1-4H3,(H,40,44);3H2,1-2H3;1H3;/q;;-1;+1/b22-12-,25-17-;;;.
What are the key properties of cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate?
cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate has a molecular weight of 853.76 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;(Z,4Z)-4-[[(13,20-difluoro-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-15-yl)-methylamino]methylidene]-6-(3-fluoroazetidin-1-yl)-2-methylhex-2-enal;ethyl acetate is sourced from PubChem (CID 171826124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).