ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine

C29H40FN5O3 — CID 143988109

IUPACethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine
SMILESC/C=C\C(F)=C/C.C=C.CO/N=C(\C)[C@@H]1ONC2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C21H27N5O3.C6H9F.C2H4/c1-14-12-25(13-22-14)18-8-7-16(11-19(18)27-3)10-17-6-5-9-26-20(17)24-29-21(26)15(2)23-28-4;1-3-5-6(7)4-2;1-2/h7-8,10-13,20-21,24H,5-6,9H2,1-4H3;3-5H,1-2H3;1-2H2/b17-10+,23-15+;5-3-,6-4+;/t20?,21-;;/m0../s1
InChIKeyQBNGDHIRFWXCPT-INXMEXBWSA-N
MW525.67 g/mol
LogP6.12
Rot. Bonds6

About ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine

ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine (PubChem CID 143988109) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine.

Molecular Properties

Compound Nameethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine
PubChem CID143988109
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Nameethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine
SMILESC/C=C\C(F)=C/C.C=C.CO/N=C(\C)[C@@H]1ONC2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C21H27N5O3.C6H9F.C2H4/c1-14-12-25(13-22-14)18-8-7-16(11-19(18)27-3)10-17-6-5-9-26-20(17)24-29-21(26)15(2)23-28-4;1-3-5-6(7)4-2;1-2/h7-8,10-13,20-21,24H,5-6,9H2,1-4H3;3-5H,1-2H3;1-2H2/b17-10+,23-15+;5-3-,6-4+;/t20?,21-;;/m0../s1
InChIKeyQBNGDHIRFWXCPT-INXMEXBWSA-N
XLogP6.12
TPSA73.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine
CID 70225320
ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one
CID 143988016
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-3-(3,4,5-trifluorophenyl)-5,6,7,8a-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 67545610
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one
CID 90788319
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46199883
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46206542
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-2-methylpropan-2-ol
CID 46203931

Frequently Asked Questions

What is the IUPAC name of ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine?
The IUPAC name of ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine (CID 143988109) is ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine.
What is the SMILES notation for ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine?
The canonical SMILES for ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine is C/C=C\C(F)=C/C.C=C.CO/N=C(\C)[C@@H]1ONC2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.
What is the InChIKey of ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine?
The InChIKey is QBNGDHIRFWXCPT-INXMEXBWSA-N. The full InChI is InChI=1S/C21H27N5O3.C6H9F.C2H4/c1-14-12-25(13-22-14)18-8-7-16(11-19(18)27-3)10-17-6-5-9-26-20(17)24-29-21(26)15(2)23-28-4;1-3-5-6(7)4-2;1-2/h7-8,10-13,20-21,24H,5-6,9H2,1-4H3;3-5H,1-2H3;1-2H2/b17-10+,23-15+;5-3-,6-4+;/t20?,21-;;/m0../s1.
What are the key properties of ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine?
ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine has a molecular weight of 525.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(2E,4Z)-3-fluorohexa-2,4-diene;(E)-N-methoxy-1-[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanimine is sourced from PubChem (CID 143988109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).