2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione

C23H23N3O4 — CID 108546109

IUPAC2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H23N3O4/c27-20(11-14-26-22(29)18-9-4-5-10-19(18)23(26)30)24-12-6-13-25(16-15-24)21(28)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyXFCFXZKBQKKNGU-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.05
Rot. Bonds4

About 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 108546109) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID108546109
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H23N3O4/c27-20(11-14-26-22(29)18-9-4-5-10-19(18)23(26)30)24-12-6-13-25(16-15-24)21(28)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyXFCFXZKBQKKNGU-UHFFFAOYSA-N
XLogP2.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.05
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-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
CID 108546099
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione (CID 108546109) is 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is XFCFXZKBQKKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-20(11-14-26-22(29)18-9-4-5-10-19(18)23(26)30)24-12-6-13-25(16-15-24)21(28)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 405.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 108546109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).