1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone

C16H22N2O — CID 115007029

IUPAC1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1Cc2ccccc2C1)C1CCCCNC1
InChIInChI=1S/C16H22N2O/c19-16(13-5-3-4-8-17-9-13)12-18-10-14-6-1-2-7-15(14)11-18/h1-2,6-7,13,17H,3-5,8-12H2
InChIKeySIOFDGWYNMYLRA-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.96
Rot. Bonds3

About 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone

1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 115007029) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID115007029
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1Cc2ccccc2C1)C1CCCCNC1
InChIInChI=1S/C16H22N2O/c19-16(13-5-3-4-8-17-9-13)12-18-10-14-6-1-2-7-15(14)11-18/h1-2,6-7,13,17H,3-5,8-12H2
InChIKeySIOFDGWYNMYLRA-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 104750643
2-(2,6-dichlorophenyl)-1-piperidin-3-ylethanone
CID 116547963
1-(azepan-3-yl)-2-morpholin-4-ylethanone
CID 115007024
1,3-dihydroisoindol-2-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119777889
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
2-(1,3-dihydroisoindol-2-yl)-N-[(3S,4R)-4-hydroxypiperidin-3-yl]acetamide;dihydrochloride
CID 154910241
2-(4-ethylphenyl)-1-piperidin-3-ylethanone
CID 82082195
N-(2-propyl-1,3-dihydroisoindol-4-yl)piperidine-3-carboxamide
CID 119869983
2-(3-chlorophenyl)-1-piperidin-3-ylethanone
CID 82083987
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide
CID 119849996
2-(2-amino-3-pyridinyl)-1-piperidin-3-ylethanone
CID 116548123

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone (CID 115007029) is 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone is O=C(CN1Cc2ccccc2C1)C1CCCCNC1.
What is the InChIKey of 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is SIOFDGWYNMYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16(13-5-3-4-8-17-9-13)12-18-10-14-6-1-2-7-15(14)11-18/h1-2,6-7,13,17H,3-5,8-12H2.
What are the key properties of 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 115007029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).