2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione

C25H27N3O5 — CID 108543881

IUPAC2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-33-19-11-9-18(10-12-19)23(30)27-14-5-13-26(16-17-27)22(29)8-4-15-28-24(31)20-6-2-3-7-21(20)25(28)32/h2-3,6-7,9-12H,4-5,8,13-17H2,1H3
InChIKeyKXHFRUHWKDZPJX-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 108543881) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID108543881
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H27N3O5/c1-33-19-11-9-18(10-12-19)23(30)27-14-5-13-26(16-17-27)22(29)8-4-15-28-24(31)20-6-2-3-7-21(20)25(28)32/h2-3,6-7,9-12H,4-5,8,13-17H2,1H3
InChIKeyKXHFRUHWKDZPJX-UHFFFAOYSA-N
XLogP2.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 108543881) is 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione is COc1ccc(C(=O)N2CCCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is KXHFRUHWKDZPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-33-19-11-9-18(10-12-19)23(30)27-14-5-13-26(16-17-27)22(29)8-4-15-28-24(31)20-6-2-3-7-21(20)25(28)32/h2-3,6-7,9-12H,4-5,8,13-17H2,1H3.
What are the key properties of 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 108543881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).