2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde

C23H24FN3O4 — CID 174456576

IUPAC2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc([N+](=O)[O-])c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4/c24-18-6-4-17(5-7-18)23(29)14-25-10-8-16(9-11-25)12-26-13-20-19(22(26)15-28)2-1-3-21(20)27(30)31/h1-7,15-16,22H,8-14H2
InChIKeyNJJXLQDMLJOJOS-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.38
Rot. Bonds7

About 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde

2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456576) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456576
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc([N+](=O)[O-])c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4/c24-18-6-4-17(5-7-18)23(29)14-25-10-8-16(9-11-25)12-26-13-20-19(22(26)15-28)2-1-3-21(20)27(30)31/h1-7,15-16,22H,8-14H2
InChIKeyNJJXLQDMLJOJOS-UHFFFAOYSA-N
XLogP3.38
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde (CID 174456576) is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cccc([N+](=O)[O-])c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is NJJXLQDMLJOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-18-6-4-17(5-7-18)23(29)14-25-10-8-16(9-11-25)12-26-13-20-19(22(26)15-28)2-1-3-21(20)27(30)31/h1-7,15-16,22H,8-14H2.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 425.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).