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

C32H33FN4O4 — CID 169309866

IUPAC3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1CN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C32H33FN4O4/c1-21-15-25(41-20-22-5-3-2-4-6-22)8-7-23(21)18-35-11-13-36(14-12-35)29-17-24(33)16-26-27(29)19-37(32(26)40)28-9-10-30(38)34-31(28)39/h2-8,15-17,28H,9-14,18-20H2,1H3,(H,34,38,39)
InChIKeyOYUMXNWPKDUTLM-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.80
Rot. Bonds7

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

3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309866) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309866
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Name3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1CN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C32H33FN4O4/c1-21-15-25(41-20-22-5-3-2-4-6-22)8-7-23(21)18-35-11-13-36(14-12-35)29-17-24(33)16-26-27(29)19-37(32(26)40)28-9-10-30(38)34-31(28)39/h2-8,15-17,28H,9-14,18-20H2,1H3,(H,34,38,39)
InChIKeyOYUMXNWPKDUTLM-UHFFFAOYSA-N
XLogP3.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309866) is 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(OCc2ccccc2)ccc1CN1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OYUMXNWPKDUTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-21-15-25(41-20-22-5-3-2-4-6-22)8-7-23(21)18-35-11-13-36(14-12-35)29-17-24(33)16-26-27(29)19-37(32(26)40)28-9-10-30(38)34-31(28)39/h2-8,15-17,28H,9-14,18-20H2,1H3,(H,34,38,39).
What are the key properties of 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 556.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).