2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

C23H26ClFN2O — CID 21078082

IUPAC2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESC=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25FN2O.ClH/c1-17(19-6-8-21(24)9-7-19)14-25-12-10-18(11-13-25)15-26-16-20-4-2-3-5-22(20)23(26)27;/h2-9,18H,1,10-16H2;1H
InChIKeyWZAVWVXJAJAQSQ-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.63
Rot. Bonds5

About 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078082) has the molecular formula C23H26ClFN2O and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078082
Molecular FormulaC23H26ClFN2O
Molecular Weight400.93 g/mol
Exact Mass400.17
IUPAC Name2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESC=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25FN2O.ClH/c1-17(19-6-8-21(24)9-7-19)14-25-12-10-18(11-13-25)15-26-16-20-4-2-3-5-22(20)23(26)27;/h2-9,18H,1,10-16H2;1H
InChIKeyWZAVWVXJAJAQSQ-UHFFFAOYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078082) is 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is C=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is WZAVWVXJAJAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O.ClH/c1-17(19-6-8-21(24)9-7-19)14-25-12-10-18(11-13-25)15-26-16-20-4-2-3-5-22(20)23(26)27;/h2-9,18H,1,10-16H2;1H.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).