(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

C27H29FN4O2 — CID 58476453

IUPAC(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESCOc1cc(/C=C2\CC[C@@H](Cc3ccc(F)cc3)N3C2=NOC3(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29FN4O2/c1-18-16-31(17-29-18)24-12-7-20(15-25(24)33-4)13-21-8-11-23(14-19-5-9-22(28)10-6-19)32-26(21)30-34-27(32,2)3/h5-7,9-10,12-13,15-17,23H,8,11,14H2,1-4H3/b21-13+/t23-/m0/s1
InChIKeyUGLGYEQTMOSCQK-RQLGBQGVSA-N
MW460.55 g/mol
LogP5.50
Rot. Bonds5

About (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (PubChem CID 58476453) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.

Molecular Properties

Compound Name(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
PubChem CID58476453
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESCOc1cc(/C=C2\CC[C@@H](Cc3ccc(F)cc3)N3C2=NOC3(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29FN4O2/c1-18-16-31(17-29-18)24-12-7-20(15-25(24)33-4)13-21-8-11-23(14-19-5-9-22(28)10-6-19)32-26(21)30-34-27(32,2)3/h5-7,9-10,12-13,15-17,23H,8,11,14H2,1-4H3/b21-13+/t23-/m0/s1
InChIKeyUGLGYEQTMOSCQK-RQLGBQGVSA-N
XLogP5.50
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,3aS,7E)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3a,4,5,6-tetrahydro-2,1-benzoxazole
CID 59502170
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
1-[(3S)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
CID 123983738
[(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
[(8E)-3-(2,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46200043
(4S)-4-benzyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123346936
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde
CID 75145925
methyl N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-N-methylcarbamate
CID 58476482
[(8E)-3-(3-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 56946529
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 46201984

Frequently Asked Questions

What is the IUPAC name of (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The IUPAC name of (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (CID 58476453) is (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.
What is the SMILES notation for (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The canonical SMILES for (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is COc1cc(/C=C2\CC[C@@H](Cc3ccc(F)cc3)N3C2=NOC3(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The InChIKey is UGLGYEQTMOSCQK-RQLGBQGVSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18-16-31(17-29-18)24-12-7-20(15-25(24)33-4)13-21-8-11-23(14-19-5-9-22(28)10-6-19)32-26(21)30-34-27(32,2)3/h5-7,9-10,12-13,15-17,23H,8,11,14H2,1-4H3/b21-13+/t23-/m0/s1.
What are the key properties of (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine has a molecular weight of 460.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is sourced from PubChem (CID 58476453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).