5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

C26H28F2N3O4+ — CID 163416948

About 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163416948) has the molecular formula C26H28F2N3O4+ and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• PubChem CID: 163416948
• Molecular Formula: C26H28F2N3O4+
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4NCc4ccc(F)cc4F)ccc3C2=O)C(O)=[NH+]1
• InChI: InChI=1S/C26H27F2N3O4/c27-17-6-5-15(20(28)12-17)13-29-21-3-1-2-4-23(21)35-18-7-8-19-16(11-18)14-31(26(19)34)22-9-10-24(32)30-25(22)33/h5-8,11-12,21-23,29H,1-4,9-10,13-14H2,(H,30,32,33)/p+1/t21-,22?,23-/m1/s1
• InChIKey: AFFMFHXDCUAMJO-OJVMETQDSA-O
• XLogP: 2.13
• TPSA: 92.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (CID 163416948) is 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4NCc4ccc(F)cc4F)ccc3C2=O)C(O)=[NH+]1.

What is the InChIKey of 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The InChIKey is AFFMFHXDCUAMJO-OJVMETQDSA-O. The full InChI is InChI=1S/C26H27F2N3O4/c27-17-6-5-15(20(28)12-17)13-29-21-3-1-2-4-23(21)35-18-7-8-19-16(11-18)14-31(26(19)34)22-9-10-24(32)30-25(22)33/h5-8,11-12,21-23,29H,1-4,9-10,13-14H2,(H,30,32,33)/p+1/t21-,22?,23-/m1/s1.

What are the key properties of 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 484.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163416948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).