9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one

C33H35N7O4 — CID 175921790

About 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one

9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one (PubChem CID 175921790) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one.

Molecular Properties

• Compound Name: 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
• PubChem CID: 175921790
• Molecular Formula: C33H35N7O4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
• SMILES: O=C1c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)cc2C2COCCN12
• InChI: InChI=1S/C33H35N7O4/c41-19-27(21-4-2-1-3-5-21)36-26-17-29(35-22-6-7-23-24(16-22)28-20-43-15-14-40(28)31(23)42)34-18-25(26)30-37-32(38-44-30)33-8-11-39(12-9-33)13-10-33/h1-7,16-18,27-28,41H,8-15,19-20H2,(H2,34,35,36)/t27-,28?/m1/s1
• InChIKey: LJLMBOOAVKAYCS-QXPUDEPPSA-N
• XLogP: 4.29
• TPSA: 128.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?

The IUPAC name of 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one (CID 175921790) is 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one.

What is the SMILES notation for 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?

The canonical SMILES for 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one is O=C1c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)cc2C2COCCN12.

What is the InChIKey of 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?

The InChIKey is LJLMBOOAVKAYCS-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H35N7O4/c41-19-27(21-4-2-1-3-5-21)36-26-17-29(35-22-6-7-23-24(16-22)28-20-43-15-14-40(28)31(23)42)34-18-25(26)30-37-32(38-44-30)33-8-11-39(12-9-33)13-10-33/h1-7,16-18,27-28,41H,8-15,19-20H2,(H2,34,35,36)/t27-,28?/m1/s1.

What are the key properties of 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one?

9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one has a molecular weight of 593.69 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one is sourced from PubChem (CID 175921790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).