[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

C25H22F2N4O3 — CID 58476487

IUPAC[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cn2c(n1)COc1cc(/C=C3\CCCN4C3=NOC4(CO)c3cc(F)cc(F)c3)ccc1-2
InChIInChI=1S/C25H22F2N4O3/c1-15-12-30-21-5-4-16(8-22(21)33-13-23(30)28-15)7-17-3-2-6-31-24(17)29-34-25(31,14-32)18-9-19(26)11-20(27)10-18/h4-5,7-12,32H,2-3,6,13-14H2,1H3/b17-7+
InChIKeyWZBINGRJXJVXDE-REZTVBANSA-N
MW464.47 g/mol
LogP4.02
Rot. Bonds3

About [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 58476487) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID58476487
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cn2c(n1)COc1cc(/C=C3\CCCN4C3=NOC4(CO)c3cc(F)cc(F)c3)ccc1-2
InChIInChI=1S/C25H22F2N4O3/c1-15-12-30-21-5-4-16(8-22(21)33-13-23(30)28-15)7-17-3-2-6-31-24(17)29-34-25(31,14-32)18-9-19(26)11-20(27)10-18/h4-5,7-12,32H,2-3,6,13-14H2,1H3/b17-7+
InChIKeyWZBINGRJXJVXDE-REZTVBANSA-N
XLogP4.02
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 58476487) is [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is Cc1cn2c(n1)COc1cc(/C=C3\CCCN4C3=NOC4(CO)c3cc(F)cc(F)c3)ccc1-2.
What is the InChIKey of [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is WZBINGRJXJVXDE-REZTVBANSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-15-12-30-21-5-4-16(8-22(21)33-13-23(30)28-15)7-17-3-2-6-31-24(17)29-34-25(31,14-32)18-9-19(26)11-20(27)10-18/h4-5,7-12,32H,2-3,6,13-14H2,1H3/b17-7+.
What are the key properties of [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
[(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 464.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-3-(3,5-difluorophenyl)-8-[(2-methyl-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 58476487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).