2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one

C19H27N3O2 — CID 56903278

IUPAC2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCN(C)C1CCCN(C(=O)CCN2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C19H27N3O2/c1-20(2)16-7-5-11-21(12-9-16)18(23)10-13-22-14-15-6-3-4-8-17(15)19(22)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3
InChIKeyMHLQQFLQFCUVBD-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.98
Rot. Bonds4

About 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one

2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 56903278) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one
PubChem CID56903278
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCN(C)C1CCCN(C(=O)CCN2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C19H27N3O2/c1-20(2)16-7-5-11-21(12-9-16)18(23)10-13-22-14-15-6-3-4-8-17(15)19(22)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3
InChIKeyMHLQQFLQFCUVBD-UHFFFAOYSA-N
XLogP1.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-oxo-3-(3-pyrimidin-4-ylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 86285552
N-methyl-3-(3-oxo-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45238946
9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid
CID 166317760
5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061679
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 56560672
2-nonyl-3H-isoindol-1-one
CID 132543397

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one (CID 56903278) is 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one is CN(C)C1CCCN(C(=O)CCN2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is MHLQQFLQFCUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-20(2)16-7-5-11-21(12-9-16)18(23)10-13-22-14-15-6-3-4-8-17(15)19(22)24/h3-4,6,8,16H,5,7,9-14H2,1-2H3.
What are the key properties of 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 329.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 56903278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).