2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one

C13H17NO3 — CID 113422849

IUPAC2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CC(O)CO
InChIInChI=1S/C13H17NO3/c15-9-11(16)8-14-7-3-5-10-4-1-2-6-12(10)13(14)17/h1-2,4,6,11,15-16H,3,5,7-9H2
InChIKeyHOEZUEGUJOSQGY-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.43
Rot. Bonds3

About 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one

2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 113422849) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID113422849
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CC(O)CO
InChIInChI=1S/C13H17NO3/c15-9-11(16)8-14-7-3-5-10-4-1-2-6-12(10)13(14)17/h1-2,4,6,11,15-16H,3,5,7-9H2
InChIKeyHOEZUEGUJOSQGY-UHFFFAOYSA-N
XLogP0.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422900
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
1,4-bis(2,3-dihydroxypropyl)piperazine-2,3-dione
CID 139972938
2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525240

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 113422849) is 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is HOEZUEGUJOSQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-11(16)8-14-7-3-5-10-4-1-2-6-12(10)13(14)17/h1-2,4,6,11,15-16H,3,5,7-9H2.
What are the key properties of 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 235.28 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 113422849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).