2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione

C23H22Cl2N2O3 — CID 124579056

IUPAC2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H22Cl2N2O3/c24-18-13-16-17(14-19(18)25)22(29)27(21(16)28)20(12-15-8-4-3-5-9-15)23(30)26-10-6-1-2-7-11-26/h3-5,8-9,13-14,20H,1-2,6-7,10-12H2/t20-/m1/s1
InChIKeyBJCPRXWFEWPGLU-HXUWFJFHSA-N
MW445.35 g/mol
LogP4.60
Rot. Bonds4

About 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione

2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 124579056) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
PubChem CID124579056
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H22Cl2N2O3/c24-18-13-16-17(14-19(18)25)22(29)27(21(16)28)20(12-15-8-4-3-5-9-15)23(30)26-10-6-1-2-7-11-26/h3-5,8-9,13-14,20H,1-2,6-7,10-12H2/t20-/m1/s1
InChIKeyBJCPRXWFEWPGLU-HXUWFJFHSA-N
XLogP4.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[1-(azepan-1-yl)-3-(3-chlorophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23877783
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23933938
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
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
(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
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
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione (CID 124579056) is 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione is O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione?
The InChIKey is BJCPRXWFEWPGLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c24-18-13-16-17(14-19(18)25)22(29)27(21(16)28)20(12-15-8-4-3-5-9-15)23(30)26-10-6-1-2-7-11-26/h3-5,8-9,13-14,20H,1-2,6-7,10-12H2/t20-/m1/s1.
What are the key properties of 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione?
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 445.35 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 124579056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).