[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol

C25H25FN4O4 — CID 90242860

IUPAC[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-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)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O4/c1-16-8-19(11-20(26)9-16)25(14-31)30-6-7-33-22(12-24(30)28-34-25)18-4-5-21(23(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3
InChIKeyVBUCIYUMZRDFBB-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.50
Rot. Bonds5

About [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol

[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol (PubChem CID 90242860) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol.

Molecular Properties

Compound Name[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol
PubChem CID90242860
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-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)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O4/c1-16-8-19(11-20(26)9-16)25(14-31)30-6-7-33-22(12-24(30)28-34-25)18-4-5-21(23(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3
InChIKeyVBUCIYUMZRDFBB-UHFFFAOYSA-N
XLogP3.50
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?
The IUPAC name of [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol (CID 90242860) is [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol.
What is the SMILES notation for [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?
The canonical SMILES for [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-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)N3CCO2)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?
The InChIKey is VBUCIYUMZRDFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-16-8-19(11-20(26)9-16)25(14-31)30-6-7-33-22(12-24(30)28-34-25)18-4-5-21(23(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3.
What are the key properties of [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?
[3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol has a molecular weight of 464.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol is sourced from PubChem (CID 90242860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).