4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H21Br2FN2O2 — CID 21078224

IUPAC4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3c(Br)cc(Br)cc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H21Br2FN2O2/c23-16-9-18-19(20(24)10-16)12-27(22(18)29)11-14-5-7-26(8-6-14)13-21(28)15-1-3-17(25)4-2-15/h1-4,9-10,14H,5-8,11-13H2
InChIKeyFCLQIFASJHFJBR-UHFFFAOYSA-N
MW524.23 g/mol
LogP4.90
Rot. Bonds5

About 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078224) has the molecular formula C22H21Br2FN2O2 and a molecular weight of 524.23 g/mol. Its IUPAC name is 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078224
Molecular FormulaC22H21Br2FN2O2
Molecular Weight524.23 g/mol
Exact Mass522.00
IUPAC Name4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3c(Br)cc(Br)cc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H21Br2FN2O2/c23-16-9-18-19(20(24)10-16)12-27(22(18)29)11-14-5-7-26(8-6-14)13-21(28)15-1-3-17(25)4-2-15/h1-4,9-10,14H,5-8,11-13H2
InChIKeyFCLQIFASJHFJBR-UHFFFAOYSA-N
XLogP4.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.23
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078224) is 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(CN1CCC(CN2Cc3c(Br)cc(Br)cc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is FCLQIFASJHFJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2FN2O2/c23-16-9-18-19(20(24)10-16)12-27(22(18)29)11-14-5-7-26(8-6-14)13-21(28)15-1-3-17(25)4-2-15/h1-4,9-10,14H,5-8,11-13H2.
What are the key properties of 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 524.23 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).