2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C25H27N3O5 — CID 108544576

IUPAC2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-17(28-24(31)20-6-3-4-7-21(20)25(28)32)23(30)27-13-5-12-26(14-15-27)22(29)16-18-8-10-19(33-2)11-9-18/h3-4,6-11,17H,5,12-16H2,1-2H3
InChIKeySKRBXWHPLZDNQB-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.98
Rot. Bonds5

About 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 108544576) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID108544576
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-17(28-24(31)20-6-3-4-7-21(20)25(28)32)23(30)27-13-5-12-26(14-15-27)22(29)16-18-8-10-19(33-2)11-9-18/h3-4,6-11,17H,5,12-16H2,1-2H3
InChIKeySKRBXWHPLZDNQB-UHFFFAOYSA-N
XLogP1.98
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611377
1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 99185253
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
2-[1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535005
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
CID 110867159
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108534002
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 108544576) is 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is COc1ccc(CC(=O)N2CCCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is SKRBXWHPLZDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(28-24(31)20-6-3-4-7-21(20)25(28)32)23(30)27-13-5-12-26(14-15-27)22(29)16-18-8-10-19(33-2)11-9-18/h3-4,6-11,17H,5,12-16H2,1-2H3.
What are the key properties of 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108544576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).