(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

C25H24FN3O3 — CID 25143879

IUPAC(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
SMILESCOc1cc(/C=C2\OCCC3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24FN3O3/c1-16-14-29(15-27-16)21-9-4-17(12-22(21)30-3)13-23-24-20(10-11-31-23)25(2,32-28-24)18-5-7-19(26)8-6-18/h4-9,12-15,20H,10-11H2,1-3H3/b23-13-/t20?,25-/m1/s1
InChIKeyOAKRZHMBUXUYLV-BMTQVAGCSA-N
MW433.48 g/mol
LogP5.01
Rot. Bonds4

About (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

(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 (PubChem CID 25143879) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25143879
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name(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
SMILESCOc1cc(/C=C2\OCCC3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24FN3O3/c1-16-14-29(15-27-16)21-9-4-17(12-22(21)30-3)13-23-24-20(10-11-31-23)25(2,32-28-24)18-5-7-19(26)8-6-18/h4-9,12-15,20H,10-11H2,1-3H3/b23-13-/t20?,25-/m1/s1
InChIKeyOAKRZHMBUXUYLV-BMTQVAGCSA-N
XLogP5.01
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.01
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
(8E)-3-(3,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 58476528
(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
[(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 90242855
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-one
CID 74394599
4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-pyrimido[2,1-c][1,4]oxazin-2-one
CID 74394683
[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
CID 123320888
ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine
CID 143987768
ethane;2-N-(4-fluorophenyl)-2-N'-[(6Z)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]propane-2,2-diamine
CID 143987491
(3R,6R)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6-dimethyl-3-(4-methylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 90819602
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 25145407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\OCCC3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is OAKRZHMBUXUYLV-BMTQVAGCSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-16-14-29(15-27-16)21-9-4-17(12-22(21)30-3)13-23-24-20(10-11-31-23)25(2,32-28-24)18-5-7-19(26)8-6-18/h4-9,12-15,20H,10-11H2,1-3H3/b23-13-/t20?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25143879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).