2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C23H24N2O3 — CID 1167505

IUPAC2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H24N2O3/c26-21-18-12-6-7-13-19(18)22(27)25(21)20(16-17-10-4-3-5-11-17)23(28)24-14-8-1-2-9-15-24/h3-7,10-13,20H,1-2,8-9,14-16H2/t20-/m0/s1
InChIKeyHLHKMUHTUZHYES-FQEVSTJZSA-N
MW376.46 g/mol
LogP3.30
Rot. Bonds4

About 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 1167505) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
PubChem CID1167505
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H24N2O3/c26-21-18-12-6-7-13-19(18)22(27)25(21)20(16-17-10-4-3-5-11-17)23(28)24-14-8-1-2-9-15-24/h3-7,10-13,20H,1-2,8-9,14-16H2/t20-/m0/s1
InChIKeyHLHKMUHTUZHYES-FQEVSTJZSA-N
XLogP3.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
CID 124579056
2-[1-(azepan-1-yl)-3-(3-chlorophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23877783
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543313
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23933938
2-[(2S)-1-oxo-3-phenyl-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 1325847
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98137697
N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]propanamide
CID 108556080

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 1167505) is 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is HLHKMUHTUZHYES-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-21-18-12-6-7-13-19(18)22(27)25(21)20(16-17-10-4-3-5-11-17)23(28)24-14-8-1-2-9-15-24/h3-7,10-13,20H,1-2,8-9,14-16H2/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 376.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 1167505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).