2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

C23H23N3O5 — CID 23933938

IUPAC2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H23N3O5/c27-21-18-10-3-4-11-19(18)22(28)25(21)20(23(29)24-12-5-1-2-6-13-24)15-16-8-7-9-17(14-16)26(30)31/h3-4,7-11,14,20H,1-2,5-6,12-13,15H2
InChIKeyASQWKUDSKYMLMU-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.20
Rot. Bonds5

About 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 23933938) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID23933938
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C23H23N3O5/c27-21-18-10-3-4-11-19(18)22(28)25(21)20(23(29)24-12-5-1-2-6-13-24)15-16-8-7-9-17(14-16)26(30)31/h3-4,7-11,14,20H,1-2,5-6,12-13,15H2
InChIKeyASQWKUDSKYMLMU-UHFFFAOYSA-N
XLogP3.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide
CID 23789936
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
CID 124579056
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
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
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
1-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)-3-piperidin-1-ylpropane-1,3-dione
CID 3160489

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (CID 23933938) is 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is O=C(C(Cc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is ASQWKUDSKYMLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-21-18-10-3-4-11-19(18)22(28)25(21)20(23(29)24-12-5-1-2-6-13-24)15-16-8-7-9-17(14-16)26(30)31/h3-4,7-11,14,20H,1-2,5-6,12-13,15H2.
What are the key properties of 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 421.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 23933938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).