[(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane

About [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane

[(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane (PubChem CID 143988129) has the molecular formula C30H45FN4O3 and a molecular weight of 528.71 g/mol. Its IUPAC name is [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane.

Molecular Properties

Compound Name	[(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane
PubChem CID	143988129
Molecular Formula	C30H45FN4O3
Molecular Weight	528.71 g/mol
Exact Mass	528.35
IUPAC Name	[(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane
SMILES	CC.CC.CC.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1N1CC(N)C1
InChI	InChI=1S/C24H27FN4O3.3C2H6/c1-31-22-12-16(4-9-21(22)28-13-20(26)14-28)11-17-3-2-10-29-23(17)27-32-24(29,15-30)18-5-7-19(25)8-6-18;31-2/h4-9,11-12,20,30H,2-3,10,13-15,26H2,1H3;31-2H3/b17-11+;;;
InChIKey	VZZNNCRKBCCBGR-IPPFNBFJSA-N
XLogP	5.73
TPSA	83.55 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane?

The IUPAC name of [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane (CID 143988129) is [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane.

What is the SMILES notation for [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane?

The canonical SMILES for [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane is CC.CC.CC.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1N1CC(N)C1.

What is the InChIKey of [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane?

The InChIKey is VZZNNCRKBCCBGR-IPPFNBFJSA-N. The full InChI is InChI=1S/C24H27FN4O3.3C2H6/c1-31-22-12-16(4-9-21(22)28-13-20(26)14-28)11-17-3-2-10-29-23(17)27-32-24(29,15-30)18-5-7-19(25)8-6-18;3*1-2/h4-9,11-12,20,30H,2-3,10,13-15,26H2,1H3;3*1-2H3/b17-11+;;;.

What are the key properties of [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane?

[(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane has a molecular weight of 528.71 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-8-[[4-(3-aminoazetidin-1-yl)-3-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethane is sourced from PubChem (CID 143988129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).