(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

C21H24FNO4 — CID 10248696

IUPAC(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESCOc1cc([18F])c(/C=C2/N=C3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)OC2=O)cc1OC
InChIInChI=1S/C21H24FNO4/c1-20(2)12-8-17(20)21(3)18(9-12)23-14(19(24)27-21)6-11-7-15(25-4)16(26-5)10-13(11)22/h6-7,10,12,17H,8-9H2,1-5H3/b14-6+/t12-,17-,21-/m0/s1/i22-1
InChIKeyXQOOTVNMRHKNGV-AGPYTJRMSA-N
MW372.43 g/mol
LogP4.01
Rot. Bonds3

About (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (PubChem CID 10248696) has the molecular formula C21H24FNO4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
PubChem CID10248696
Molecular FormulaC21H24FNO4
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESCOc1cc([18F])c(/C=C2/N=C3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)OC2=O)cc1OC
InChIInChI=1S/C21H24FNO4/c1-20(2)12-8-17(20)21(3)18(9-12)23-14(19(24)27-21)6-11-7-15(25-4)16(26-5)10-13(11)22/h6-7,10,12,17H,8-9H2,1-5H3/b14-6+/t12-,17-,21-/m0/s1/i22-1
InChIKeyXQOOTVNMRHKNGV-AGPYTJRMSA-N
XLogP4.01
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one with MolForge

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Related Compounds

(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
CID 10902514
(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
CID 134870610
(4E)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871
(4Z)-2-(3-bromo-4-methoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6031240
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
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CID 136894831
CID 89110154
CID 89110154
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(E)-1-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxymethanimine
CID 91937675
(4Z)-2-(1-adamantyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 35722161
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The IUPAC name of (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (CID 10248696) is (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is COc1cc([18F])c(/C=C2/N=C3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)OC2=O)cc1OC.
What is the InChIKey of (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The InChIKey is XQOOTVNMRHKNGV-AGPYTJRMSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-20(2)12-8-17(20)21(3)18(9-12)23-14(19(24)27-21)6-11-7-15(25-4)16(26-5)10-13(11)22/h6-7,10,12,17H,8-9H2,1-5H3/b14-6+/t12-,17-,21-/m0/s1/i22-1.
What are the key properties of (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
(1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one has a molecular weight of 372.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5E,9S)-5-[(2-(18F)fluoro-4,5-dimethoxyphenyl)methylidene]-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 10248696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).