2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone

C15H21N3O — CID 62833648

IUPAC2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1Cc2ccccc2C1
InChIInChI=1S/C15H21N3O/c19-15(12-17-8-3-6-16-7-9-17)18-10-13-4-1-2-5-14(13)11-18/h1-2,4-5,16H,3,6-12H2
InChIKeyGYNRRXGTAWTHHK-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.82
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 62833648) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID62833648
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1Cc2ccccc2C1
InChIInChI=1S/C15H21N3O/c19-15(12-17-8-3-6-16-7-9-17)18-10-13-4-1-2-5-14(13)11-18/h1-2,4-5,16H,3,6-12H2
InChIKeyGYNRRXGTAWTHHK-UHFFFAOYSA-N
XLogP0.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone 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

1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153181
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62833293
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
4-[2-(1,4-diazepan-1-yl)acetyl]piperazin-2-one
CID 62837528
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
1-(1,4-diazepan-1-yl)-2-(2,3-dihydroindol-1-yl)ethanone;dihydrochloride
CID 119417200
1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 62833648) is 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone is O=C(CN1CCCNCC1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is GYNRRXGTAWTHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c19-15(12-17-8-3-6-16-7-9-17)18-10-13-4-1-2-5-14(13)11-18/h1-2,4-5,16H,3,6-12H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 62833648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).