1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H32F3N3O5 — CID 160617798

About 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 160617798) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 160617798
• Molecular Formula: C30H32F3N3O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C(OCN1C(=O)CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C1=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C30H32F3N3O5/c1-17(2)27(34)18(3)41-16-36-26(38)13-11-24(29(36)40)35-15-20-14-19(4-10-23(20)28(35)39)5-12-25(37)30(32,33)21-6-8-22(31)9-7-21/h4,6-10,14,17,24,27H,3,5,11-13,15-16,34H2,1-2H3/t24?,27-/m0/s1
• InChIKey: BGRQBQRPVRZQMD-WKDCXCOVSA-N
• XLogP: 4.06
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 160617798) is 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(OCN1C(=O)CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(F)cc4)ccc3C2=O)C1=O)[C@@H](N)C(C)C.

What is the InChIKey of 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BGRQBQRPVRZQMD-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-17(2)27(34)18(3)41-16-36-26(38)13-11-24(29(36)40)35-15-20-14-19(4-10-23(20)28(35)39)5-12-25(37)30(32,33)21-6-8-22(31)9-7-21/h4,6-10,14,17,24,27H,3,5,11-13,15-16,34H2,1-2H3/t24?,27-/m0/s1.

What are the key properties of 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 571.60 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-3-amino-4-methylpent-1-en-2-yl]oxymethyl]-3-[6-[4,4-difluoro-4-(4-fluorophenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 160617798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).