3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H22N2O2 — CID 103313632

IUPAC3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC1CN(C2CCc3ccccc3NC2=O)CCC1=O
InChIInChI=1S/C17H22N2O2/c1-2-12-11-19(10-9-16(12)20)15-8-7-13-5-3-4-6-14(13)18-17(15)21/h3-6,12,15H,2,7-11H2,1H3,(H,18,21)
InChIKeyIJQBTIFAAKXXKW-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.24
Rot. Bonds2

About 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313632) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313632
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC1CN(C2CCc3ccccc3NC2=O)CCC1=O
InChIInChI=1S/C17H22N2O2/c1-2-12-11-19(10-9-16(12)20)15-8-7-13-5-3-4-6-14(13)18-17(15)21/h3-6,12,15H,2,7-11H2,1H3,(H,18,21)
InChIKeyIJQBTIFAAKXXKW-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313910
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
CID 103529855
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843845
(3R)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843846

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313632) is 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC1CN(C2CCc3ccccc3NC2=O)CCC1=O.
What is the InChIKey of 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IJQBTIFAAKXXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-12-11-19(10-9-16(12)20)15-8-7-13-5-3-4-6-14(13)18-17(15)21/h3-6,12,15H,2,7-11H2,1H3,(H,18,21).
What are the key properties of 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).