2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione

C31H26FN3O3 — CID 42430357

IUPAC2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C(Cc1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C31H26FN3O3/c32-24-10-3-6-21(18-24)20-35-30(37)26-12-5-13-27(29(26)31(35)38)33-14-16-34(17-15-33)28(36)19-23-9-4-8-22-7-1-2-11-25(22)23/h1-13,18H,14-17,19-20H2
InChIKeyJDYWBYNPKBJECI-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.67
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione

2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42430357) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID42430357
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C(Cc1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C31H26FN3O3/c32-24-10-3-6-21(18-24)20-35-30(37)26-12-5-13-27(29(26)31(35)38)33-14-16-34(17-15-33)28(36)19-23-9-4-8-22-7-1-2-11-25(22)23/h1-13,18H,14-17,19-20H2
InChIKeyJDYWBYNPKBJECI-UHFFFAOYSA-N
XLogP4.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42406179
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
CID 42379749
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017
2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione
CID 98223073
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273868
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione (CID 42430357) is 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is O=C(Cc1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is JDYWBYNPKBJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c32-24-10-3-6-21(18-24)20-35-30(37)26-12-5-13-27(29(26)31(35)38)33-14-16-34(17-15-33)28(36)19-23-9-4-8-22-7-1-2-11-25(22)23/h1-13,18H,14-17,19-20H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 507.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42430357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).