5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H23BrFN3O2 — CID 91138784

IUPAC5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=NC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23BrFN3O2/c23-18-3-6-20-17(11-18)13-27(22(20)28)12-15-7-9-26(10-8-15)14-21(25-29)16-1-4-19(24)5-2-16/h1-6,11,15,21H,7-10,12-14H2
InChIKeyNSPFNXPABHXEMI-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.76
Rot. Bonds6

About 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 91138784) has the molecular formula C22H23BrFN3O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID91138784
Molecular FormulaC22H23BrFN3O2
Molecular Weight460.35 g/mol
Exact Mass459.10
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=NC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23BrFN3O2/c23-18-3-6-20-17(11-18)13-27(22(20)28)12-15-7-9-26(10-8-15)14-21(25-29)16-1-4-19(24)5-2-16/h1-6,11,15,21H,7-10,12-14H2
InChIKeyNSPFNXPABHXEMI-UHFFFAOYSA-N
XLogP4.76
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
3-(5-Bromo-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 164890659
6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975972
5-Bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 14975975
(4-Bromophenyl)-[3-phenyl-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 56683551
2-[2-[4-[(4-Bromophenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 168297678
5-bromo-2-(diphenylmethyl)-1H-isoindole-1,3(2H)-dione
CID 1219524
2-Benzyl-5-bromoisoindoline-1,3-dione
CID 2259945
US11479551, Example 6-2
CID 166175987
2-[(2R)-2-(4-bromophenyl)-4,4-difluorobut-3-enyl]isoindole-1,3-dione
CID 168334812
1-[(4-Bromophenyl)(phenyl)methyl]-4-(5-fluoro-2-methylbenzoyl)piperazine
CID 46100754

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 91138784) is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=NC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is NSPFNXPABHXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2/c23-18-3-6-20-17(11-18)13-27(22(20)28)12-15-7-9-26(10-8-15)14-21(25-29)16-1-4-19(24)5-2-16/h1-6,11,15,21H,7-10,12-14H2.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 460.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 91138784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).