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

C25H25FN4O2 — CID 46830847

IUPAC3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCOc1cc(C2=CC3=NOC(C)(c4ccc(F)cc4)N3CCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-17-15-29(16-27-17)22-11-6-19(13-23(22)31-3)18-5-4-12-30-24(14-18)28-32-25(30,2)20-7-9-21(26)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3
InChIKeySURASJKBCCQKNM-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.02
Rot. Bonds4

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

3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (PubChem CID 46830847) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
PubChem CID46830847
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCOc1cc(C2=CC3=NOC(C)(c4ccc(F)cc4)N3CCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-17-15-29(16-27-17)22-11-6-19(13-23(22)31-3)18-5-4-12-30-24(14-18)28-32-25(30,2)20-7-9-21(26)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3
InChIKeySURASJKBCCQKNM-UHFFFAOYSA-N
XLogP5.02
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine with MolForge

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Related Compounds

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
(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
5-[[3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-(4-methylimidazol-1-yl)phenol
CID 76798154
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
[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol
CID 58531202
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
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 74396155
(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-(3-methylbutyl)-1,2,4-oxadiazole
CID 25145267
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The IUPAC name of 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (CID 46830847) is 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The canonical SMILES for 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is COc1cc(C2=CC3=NOC(C)(c4ccc(F)cc4)N3CCC2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The InChIKey is SURASJKBCCQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-17-15-29(16-27-17)22-11-6-19(13-23(22)31-3)18-5-4-12-30-24(14-18)28-32-25(30,2)20-7-9-21(26)10-8-20/h6-11,13-16H,4-5,12H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine has a molecular weight of 432.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is sourced from PubChem (CID 46830847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).