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

C22H28ClFN2O4 — CID 21078080

IUPAC2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride
SMILESCl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2
InChIKeyNZKANSJXJCILHS-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.15
Rot. Bonds5

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

2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride (PubChem CID 21078080) has the molecular formula C22H28ClFN2O4 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride
PubChem CID21078080
Molecular FormulaC22H28ClFN2O4
Molecular Weight438.93 g/mol
Exact Mass438.17
IUPAC Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride
SMILESCl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2
InChIKeyNZKANSJXJCILHS-UHFFFAOYSA-N
XLogP2.15
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride (CID 21078080) is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride is Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride?
The InChIKey is NZKANSJXJCILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride?
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride has a molecular weight of 438.93 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;dihydrate;hydrochloride is sourced from PubChem (CID 21078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).