1-[(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]-N-methylmethanamine

C26H28FN5O2 — CID 46200343

IUPAC1-[(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]-N-methylmethanamine
SMILESCNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C26H28FN5O2/c1-18-15-31(17-29-18)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)30-34-26(32,16-28-2)21-7-9-22(27)10-8-21/h6-11,13-15,17,28H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1
InChIKeyIPZDAOANJKXYFV-MMINWYLUSA-N
MW461.54 g/mol
LogP4.22
Rot. Bonds6

About 1-[(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]-N-methylmethanamine

1-[(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]-N-methylmethanamine (PubChem CID 46200343) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[(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]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(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]-N-methylmethanamine
PubChem CID46200343
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name1-[(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]-N-methylmethanamine
SMILESCNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C26H28FN5O2/c1-18-15-31(17-29-18)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)30-34-26(32,16-28-2)21-7-9-22(27)10-8-21/h6-11,13-15,17,28H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1
InChIKeyIPZDAOANJKXYFV-MMINWYLUSA-N
XLogP4.22
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(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]-N-methylmethanamine with MolForge

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Related Compounds

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N2-(4-(1,2-dimethyl-1H-imidazol-5-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996108
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CID 1096451
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CID 2812858
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CID 10002234
1-Butyl-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10024321
1-((1,2-diphenyl-1H-imidazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 10025385
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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-N-methylmethanamine?
The IUPAC name of 1-[(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]-N-methylmethanamine (CID 46200343) is 1-[(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]-N-methylmethanamine.
What is the SMILES notation for 1-[(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]-N-methylmethanamine?
The canonical SMILES for 1-[(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]-N-methylmethanamine is CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.
What is the InChIKey of 1-[(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]-N-methylmethanamine?
The InChIKey is IPZDAOANJKXYFV-MMINWYLUSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-18-15-31(17-29-18)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)30-34-26(32,16-28-2)21-7-9-22(27)10-8-21/h6-11,13-15,17,28H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1.
What are the key properties of 1-[(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]-N-methylmethanamine?
1-[(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]-N-methylmethanamine has a molecular weight of 461.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-N-methylmethanamine is sourced from PubChem (CID 46200343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).