2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione

C25H27N3O5 — CID 108546099

IUPAC2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H27N3O5/c29-22(11-15-28-24(31)20-9-4-5-10-21(20)25(28)32)26-13-6-14-27(17-16-26)23(30)12-18-33-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2
InChIKeyRHIDFZMUEICCPX-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.20
Rot. Bonds7

About 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione

2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione (PubChem CID 108546099) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
PubChem CID108546099
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H27N3O5/c29-22(11-15-28-24(31)20-9-4-5-10-21(20)25(28)32)26-13-6-14-27(17-16-26)23(30)12-18-33-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2
InChIKeyRHIDFZMUEICCPX-UHFFFAOYSA-N
XLogP2.20
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108551978
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione (CID 108546099) is 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione is O=C(CCOc1ccccc1)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is RHIDFZMUEICCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-22(11-15-28-24(31)20-9-4-5-10-21(20)25(28)32)26-13-6-14-27(17-16-26)23(30)12-18-33-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2.
What are the key properties of 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione?
2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 108546099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).