2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one

C22H24IN3O2 — CID 122181774

IUPAC2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)N1CCCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C22H24IN3O2/c23-19-8-6-17(7-9-19)14-24-10-3-11-25(13-12-24)21(27)16-26-15-18-4-1-2-5-20(18)22(26)28/h1-2,4-9H,3,10-16H2
InChIKeyWNHWAYNOROYFKZ-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.98
Rot. Bonds4

About 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 122181774) has the molecular formula C22H24IN3O2 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID122181774
Molecular FormulaC22H24IN3O2
Molecular Weight489.36 g/mol
Exact Mass489.09
IUPAC Name2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)N1CCCN(Cc2ccc(I)cc2)CC1
InChIInChI=1S/C22H24IN3O2/c23-19-8-6-17(7-9-19)14-24-10-3-11-25(13-12-24)21(27)16-26-15-18-4-1-2-5-20(18)22(26)28/h1-2,4-9H,3,10-16H2
InChIKeyWNHWAYNOROYFKZ-UHFFFAOYSA-N
XLogP2.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
CID 177445299
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 27745227
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257393
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 122181774) is 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccccc2C1=O)N1CCCN(Cc2ccc(I)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is WNHWAYNOROYFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O2/c23-19-8-6-17(7-9-19)14-24-10-3-11-25(13-12-24)21(27)16-26-15-18-4-1-2-5-20(18)22(26)28/h1-2,4-9H,3,10-16H2.
What are the key properties of 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 489.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 122181774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).