[3-(3,5-difluorophenyl)-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

C24H22F2N4O4 — CID 46850749

IUPAC[3-(3,5-difluorophenyl)-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(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F2N4O4/c1-15-12-29(14-27-15)20-4-3-16(7-22(20)32-2)21-11-23-28-34-24(13-31,30(23)5-6-33-21)17-8-18(25)10-19(26)9-17/h3-4,7-12,14,31H,5-6,13H2,1-2H3
InChIKeyTYHRQWCLKPXDKG-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.33
Rot. Bonds5

About [3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 46850749) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 CID46850749
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name[3-(3,5-difluorophenyl)-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(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F2N4O4/c1-15-12-29(14-27-15)20-4-3-16(7-22(20)32-2)21-11-23-28-34-24(13-31,30(23)5-6-33-21)17-8-18(25)10-19(26)9-17/h3-4,7-12,14,31H,5-6,13H2,1-2H3
InChIKeyTYHRQWCLKPXDKG-UHFFFAOYSA-N
XLogP3.33
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 46850749) is [3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-(3,5-difluorophenyl)-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 TYHRQWCLKPXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-15-12-29(14-27-15)20-4-3-16(7-22(20)32-2)21-11-23-28-34-24(13-31,30(23)5-6-33-21)17-8-18(25)10-19(26)9-17/h3-4,7-12,14,31H,5-6,13H2,1-2H3.
What are the key properties of [3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 468.46 g/mol, XLogP of 3.33, 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]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol is sourced from PubChem (CID 46850749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).