[(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

C26H27FN4O4 — CID 58531202

IUPAC[(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
SMILESCOc1cc(C2=CC3=NOC(CO)(c4cc(C)cc(F)c4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O4/c1-16-7-20(10-21(27)8-16)26(14-32)31-13-18(3)34-23(11-25(31)29-35-26)19-5-6-22(24(9-19)33-4)30-12-17(2)28-15-30/h5-12,15,18,32H,13-14H2,1-4H3/t18-,26?/m0/s1
InChIKeyGBOPPOBPBGQPHB-MDYZWHIJSA-N
MW478.52 g/mol
LogP3.89
Rot. Bonds5

About [(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

[(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 (PubChem CID 58531202) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58531202
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name[(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
SMILESCOc1cc(C2=CC3=NOC(CO)(c4cc(C)cc(F)c4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O4/c1-16-7-20(10-21(27)8-16)26(14-32)31-13-18(3)34-23(11-25(31)29-35-26)19-5-6-22(24(9-19)33-4)30-12-17(2)28-15-30/h5-12,15,18,32H,13-14H2,1-4H3/t18-,26?/m0/s1
InChIKeyGBOPPOBPBGQPHB-MDYZWHIJSA-N
XLogP3.89
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 46830847
(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
[6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75145981
[(8E)-3-(3-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 56946529
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46199883
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
CID 25143208
[8-[[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 91233499
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
[(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
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75147485
[(8E)-3-(2,5-difluorophenyl)-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 46200043

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C2=CC3=NOC(CO)(c4cc(C)cc(F)c4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(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?
The InChIKey is GBOPPOBPBGQPHB-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16-7-20(10-21(27)8-16)26(14-32)31-13-18(3)34-23(11-25(31)29-35-26)19-5-6-22(24(9-19)33-4)30-12-17(2)28-15-30/h5-12,15,18,32H,13-14H2,1-4H3/t18-,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58531202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).