[3-(3,5-difluorophenyl)-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

C25H24F2N4O4 — CID 75220390

IUPAC[3-(3,5-difluorophenyl)-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
SMILESCOc1cc(C2=CC3=NOC(CO)(c4cc(F)cc(F)c4)N3CC(C)O2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O4/c1-15-11-30(14-28-15)21-5-4-17(6-23(21)33-3)22-10-24-29-35-25(13-32,31(24)12-16(2)34-22)18-7-19(26)9-20(27)8-18/h4-11,14,16,32H,12-13H2,1-3H3
InChIKeyKPLCZUWASNDQBH-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.72
Rot. Bonds5

About [3-(3,5-difluorophenyl)-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

[3-(3,5-difluorophenyl)-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 (PubChem CID 75220390) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-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.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-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
PubChem CID75220390
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name[3-(3,5-difluorophenyl)-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
SMILESCOc1cc(C2=CC3=NOC(CO)(c4cc(F)cc(F)c4)N3CC(C)O2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O4/c1-15-11-30(14-28-15)21-5-4-17(6-23(21)33-3)22-10-24-29-35-25(13-32,31(24)12-16(2)34-22)18-7-19(26)9-20(27)8-18/h4-11,14,16,32H,12-13H2,1-3H3
InChIKeyKPLCZUWASNDQBH-UHFFFAOYSA-N
XLogP3.72
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(3,5-difluorophenyl)-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 with MolForge

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Related Compounds

(2Z)-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16070045
(2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16738956
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-4-phenylimidazole
CID 24852226
4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
CID 25125139
(8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 25143875
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25144288
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 25145553
[(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]methanol
CID 25145846
(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 25255724
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
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-methylmethanesulfonamide
CID 46200344
(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 46201982

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-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?
The IUPAC name of [3-(3,5-difluorophenyl)-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 75220390) is [3-(3,5-difluorophenyl)-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.
What is the SMILES notation for [3-(3,5-difluorophenyl)-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?
The canonical SMILES for [3-(3,5-difluorophenyl)-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 is COc1cc(C2=CC3=NOC(CO)(c4cc(F)cc(F)c4)N3CC(C)O2)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-(3,5-difluorophenyl)-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?
The InChIKey is KPLCZUWASNDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-15-11-30(14-28-15)21-5-4-17(6-23(21)33-3)22-10-24-29-35-25(13-32,31(24)12-16(2)34-22)18-7-19(26)9-20(27)8-18/h4-11,14,16,32H,12-13H2,1-3H3.
What are the key properties of [3-(3,5-difluorophenyl)-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?
[3-(3,5-difluorophenyl)-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 has a molecular weight of 482.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-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 is sourced from PubChem (CID 75220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).