2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one

C29H31FN2O3 — CID 25073466

IUPAC2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-3-35-28-16-20(4-10-26(28)21-5-7-23(30)8-6-21)18-31-14-12-24(13-15-31)32-19-22-17-25(34-2)9-11-27(22)29(32)33/h4-11,16-17,24H,3,12-15,18-19H2,1-2H3
InChIKeyZDPPYUYEEXWVGU-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.52
Rot. Bonds7

About 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one

2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one (PubChem CID 25073466) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
PubChem CID25073466
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-3-35-28-16-20(4-10-26(28)21-5-7-23(30)8-6-21)18-31-14-12-24(13-15-31)32-19-22-17-25(34-2)9-11-27(22)29(32)33/h4-11,16-17,24H,3,12-15,18-19H2,1-2H3
InChIKeyZDPPYUYEEXWVGU-UHFFFAOYSA-N
XLogP5.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one (CID 25073466) is 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one is CCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The InChIKey is ZDPPYUYEEXWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-3-35-28-16-20(4-10-26(28)21-5-7-23(30)8-6-21)18-31-14-12-24(13-15-31)32-19-22-17-25(34-2)9-11-27(22)29(32)33/h4-11,16-17,24H,3,12-15,18-19H2,1-2H3.
What are the key properties of 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one has a molecular weight of 474.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 25073466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).