2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

C28H36FN3O2 — CID 118729048

IUPAC2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C28H36FN3O2/c29-26-14-8-5-11-22(26)21-31-19-15-23(16-20-31)30-17-9-3-1-2-4-10-18-32-27(33)24-12-6-7-13-25(24)28(32)34/h5-8,11-14,23,30H,1-4,9-10,15-21H2
InChIKeyLPUHGKXTOHAWQT-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.02
Rot. Bonds12

About 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (PubChem CID 118729048) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
PubChem CID118729048
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C28H36FN3O2/c29-26-14-8-5-11-22(26)21-31-19-15-23(16-20-31)30-17-9-3-1-2-4-10-18-32-27(33)24-12-6-7-13-25(24)28(32)34/h5-8,11-14,23,30H,1-4,9-10,15-21H2
InChIKeyLPUHGKXTOHAWQT-UHFFFAOYSA-N
XLogP5.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (CID 118729048) is 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The InChIKey is LPUHGKXTOHAWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c29-26-14-8-5-11-22(26)21-31-19-15-23(16-20-31)30-17-9-3-1-2-4-10-18-32-27(33)24-12-6-7-13-25(24)28(32)34/h5-8,11-14,23,30H,1-4,9-10,15-21H2.
What are the key properties of 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione has a molecular weight of 465.61 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is sourced from PubChem (CID 118729048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).