ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one

C30H38FN5O4 — CID 143988016

About ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one

ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 143988016) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 143988016
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one
• SMILES: CC.COc1cc(/C=C2\CCCN3C2NO[C@H]3CN2CCOC2=O)ccc1-n1cnc(C)c1.Fc1ccccc1
• InChI: InChI=1S/C22H27N5O4.C6H5F.C2H6/c1-15-12-26(14-23-15)18-6-5-16(11-19(18)29-2)10-17-4-3-7-27-20(31-24-21(17)27)13-25-8-9-30-22(25)28;7-6-4-2-1-3-5-6;1-2/h5-6,10-12,14,20-21,24H,3-4,7-9,13H2,1-2H3;1-5H;1-2H3/b17-10+;;/t20-,21?;;/m0../s1
• InChIKey: KYDUTNCZRXIMDV-SHFWSEHXSA-N
• XLogP: 5.16
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one (CID 143988016) is ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one is CC.COc1cc(/C=C2\CCCN3C2NO[C@H]3CN2CCOC2=O)ccc1-n1cnc(C)c1.Fc1ccccc1.

What is the InChIKey of ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is KYDUTNCZRXIMDV-SHFWSEHXSA-N. The full InChI is InChI=1S/C22H27N5O4.C6H5F.C2H6/c1-15-12-26(14-23-15)18-6-5-16(11-19(18)29-2)10-17-4-3-7-27-20(31-24-21(17)27)13-25-8-9-30-22(25)28;7-6-4-2-1-3-5-6;1-2/h5-6,10-12,14,20-21,24H,3-4,7-9,13H2,1-2H3;1-5H;1-2H3/b17-10+;;/t20-,21?;;/m0../s1.

What are the key properties of ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one?

ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 551.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluorobenzene;3-[[(3S,8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143988016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).