3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C28H39ClFN5O4 — CID 171530185

About 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 171530185) has the molecular formula C28H39ClFN5O4 and a molecular weight of 564.10 g/mol. Its IUPAC name is 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 171530185
• Molecular Formula: C28H39ClFN5O4
• Molecular Weight: 564.10 g/mol
• Exact Mass: 563.27
• IUPAC Name: 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: C[C@@H]1[C@H](N2CCN(c3ccc4c(c3F)[C@@H](C)N(C3CCC(=O)NC3=O)C4=O)CC2)C[C@H]1OC1CCNCC1.Cl
• InChI: InChI=1S/C28H38FN5O4.ClH/c1-16-22(15-23(16)38-18-7-9-30-10-8-18)33-13-11-32(12-14-33)20-4-3-19-25(26(20)29)17(2)34(28(19)37)21-5-6-24(35)31-27(21)36;/h3-4,16-18,21-23,30H,5-15H2,1-2H3,(H,31,35,36);1H/t16-,17-,21?,22-,23-;/m1./s1
• InChIKey: ZBJUVJUWOIHSCG-DANKZSFYSA-N
• XLogP: 2.24
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.10
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 171530185) is 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is C[C@@H]1[C@H](N2CCN(c3ccc4c(c3F)[C@@H](C)N(C3CCC(=O)NC3=O)C4=O)CC2)C[C@H]1OC1CCNCC1.Cl.

What is the InChIKey of 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is ZBJUVJUWOIHSCG-DANKZSFYSA-N. The full InChI is InChI=1S/C28H38FN5O4.ClH/c1-16-22(15-23(16)38-18-7-9-30-10-8-18)33-13-11-32(12-14-33)20-4-3-19-25(26(20)29)17(2)34(28(19)37)21-5-6-24(35)31-27(21)36;/h3-4,16-18,21-23,30H,5-15H2,1-2H3,(H,31,35,36);1H/t16-,17-,21?,22-,23-;/m1./s1.

What are the key properties of 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 564.10 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-7-fluoro-1-methyl-6-[4-[(1R,2R,3R)-2-methyl-3-piperidin-4-yloxycyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 171530185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).