2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O3 — CID 43044215

IUPAC2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-20(16-25-21(27)18-9-4-5-10-19(18)22(25)28)24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-8,18-19H,6,9-16H2
InChIKeyNATIDTLFUGGNSR-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.67
Rot. Bonds4

About 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 43044215) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID43044215
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c26-20(16-25-21(27)18-9-4-5-10-19(18)22(25)28)24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-8,18-19H,6,9-16H2
InChIKeyNATIDTLFUGGNSR-UHFFFAOYSA-N
XLogP1.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8581240
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55357655
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936700
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 43044215) is 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NATIDTLFUGGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-20(16-25-21(27)18-9-4-5-10-19(18)22(25)28)24-12-6-11-23(13-14-24)15-17-7-2-1-3-8-17/h1-5,7-8,18-19H,6,9-16H2.
What are the key properties of 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 43044215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).