3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H25FN4O4 — CID 169310196

IUPAC3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cccc6ccoc56)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H25FN4O4/c27-20-13-19-18(15-31(26(19)34)21-4-5-23(32)28-25(21)33)12-22(20)30-9-7-29(8-10-30)14-17-3-1-2-16-6-11-35-24(16)17/h1-3,6,11-13,21H,4-5,7-10,14-15H2,(H,28,32,33)
InChIKeyDTTDPLGIXYAWPI-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.66
Rot. Bonds4

About 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310196) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310196
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cccc6ccoc56)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H25FN4O4/c27-20-13-19-18(15-31(26(19)34)21-4-5-23(32)28-25(21)33)12-22(20)30-9-7-29(8-10-30)14-17-3-1-2-16-6-11-35-24(16)17/h1-3,6,11-13,21H,4-5,7-10,14-15H2,(H,28,32,33)
InChIKeyDTTDPLGIXYAWPI-UHFFFAOYSA-N
XLogP2.66
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-3-oxo-6-[4-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309553
3-[6-[4-[(2-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309728
3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309537
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310506
3-[6-[4-[(3-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310254
3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310457
3-[5-fluoro-7-[4-[(4-fluoro-1-benzofuran-7-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310048
3-[5-fluoro-6-[4-[(2-methyl-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310712
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310196) is 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc6ccoc56)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DTTDPLGIXYAWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c27-20-13-19-18(15-31(26(19)34)21-4-5-23(32)28-25(21)33)12-22(20)30-9-7-29(8-10-30)14-17-3-1-2-16-6-11-35-24(16)17/h1-3,6,11-13,21H,4-5,7-10,14-15H2,(H,28,32,33).
What are the key properties of 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 476.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).