[(6S)-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 46848216

IUPAC[(6S)-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)N3C[C@H](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/t16-,25?/m0/s1
InChIKeyKPLCZUWASNDQBH-YPHZTSLFSA-N
MW482.49 g/mol
LogP3.72
Rot. Bonds5

About [(6S)-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

[(6S)-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 46848216) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is [(6S)-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[(6S)-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 CID46848216
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name[(6S)-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)N3C[C@H](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/t16-,25?/m0/s1
InChIKeyKPLCZUWASNDQBH-YPHZTSLFSA-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 [(6S)-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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Frequently Asked Questions

What is the IUPAC name of [(6S)-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 [(6S)-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 46848216) is [(6S)-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 [(6S)-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 [(6S)-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)N3C[C@H](C)O2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(6S)-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-YPHZTSLFSA-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/t16-,25?/m0/s1.
What are the key properties of [(6S)-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?
[(6S)-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 [(6S)-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 46848216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).