(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

C26H26FN3O2 — CID 59502170

IUPAC(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
SMILESCOc1cc(/C=C2\CCC[C@H]3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O2/c1-17-15-30(16-28-17)23-12-7-18(14-24(23)31-3)13-19-5-4-6-22-25(19)29-32-26(22,2)20-8-10-21(27)11-9-20/h7-16,22H,4-6H2,1-3H3/b19-13+/t22-,26+/m0/s1
InChIKeyIKMUGHRVJOVMII-MLGBUKCBSA-N
MW431.51 g/mol
LogP5.81
Rot. Bonds4

About (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

(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 (PubChem CID 59502170) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59502170
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(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
SMILESCOc1cc(/C=C2\CCC[C@H]3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O2/c1-17-15-30(16-28-17)23-12-7-18(14-24(23)31-3)13-19-5-4-6-22-25(19)29-32-26(22,2)20-8-10-21(27)11-9-20/h7-16,22H,4-6H2,1-3H3/b19-13+/t22-,26+/m0/s1
InChIKeyIKMUGHRVJOVMII-MLGBUKCBSA-N
XLogP5.81
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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
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]ethanone
CID 56946206
(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
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
(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
(9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 70291712
2-[[(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]methylamino]ethanol
CID 56946312
(5R,10E)-5-(3,5-difluorophenyl)-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 46214506
(3R,10E)-3-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine;ethane
CID 143996286
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\CCC[C@H]3C2=NO[C@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is IKMUGHRVJOVMII-MLGBUKCBSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-15-30(16-28-17)23-12-7-18(14-24(23)31-3)13-19-5-4-6-22-25(19)29-32-26(22,2)20-8-10-21(27)11-9-20/h7-16,22H,4-6H2,1-3H3/b19-13+/t22-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.51 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59502170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).