4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile

C17H21N3O — CID 103529855

IUPAC4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H21N3O/c1-17(12-18)8-10-20(11-9-17)15-7-6-13-4-2-3-5-14(13)19-16(15)21/h2-5,15H,6-11H2,1H3,(H,19,21)
InChIKeyAMBTWBHKNWPLRJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.57
Rot. Bonds1

About 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile

4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile (PubChem CID 103529855) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
PubChem CID103529855
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H21N3O/c1-17(12-18)8-10-20(11-9-17)15-7-6-13-4-2-3-5-14(13)19-16(15)21/h2-5,15H,6-11H2,1H3,(H,19,21)
InChIKeyAMBTWBHKNWPLRJ-UHFFFAOYSA-N
XLogP2.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
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
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
(3R)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843846
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)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313910

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile (CID 103529855) is 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile is CC1(C#N)CCN(C2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile?
The InChIKey is AMBTWBHKNWPLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(12-18)8-10-20(11-9-17)15-7-6-13-4-2-3-5-14(13)19-16(15)21/h2-5,15H,6-11H2,1H3,(H,19,21).
What are the key properties of 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile?
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 103529855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).