3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H30FN3O4 — CID 174201274

About 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174201274) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174201274
• Molecular Formula: C25H30FN3O4
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.22
• IUPAC Name: 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1=C(CN2CCCCC2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1F
• InChI: InChI=1S/C25H30FN3O4/c1-15-16(11-21(15)26)12-28-9-3-2-4-18(28)14-33-19-5-6-20-17(10-19)13-29(25(20)32)22-7-8-23(30)27-24(22)31/h5-6,10,18,21-22H,2-4,7-9,11-14H2,1H3,(H,27,30,31)
• InChIKey: BDSBCIRYLCCSAM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174201274) is 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1=C(CN2CCCCC2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1F.

What is the InChIKey of 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BDSBCIRYLCCSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-15-16(11-21(15)26)12-28-9-3-2-4-18(28)14-33-19-5-6-20-17(10-19)13-29(25(20)32)22-7-8-23(30)27-24(22)31/h5-6,10,18,21-22H,2-4,7-9,11-14H2,1H3,(H,27,30,31).

What are the key properties of 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174201274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).