3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H19N3O — CID 103314517

IUPAC3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(N)CN(C2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C14H19N3O/c1-14(15)8-17(9-14)12-7-6-10-4-2-3-5-11(10)16-13(12)18/h2-5,12H,6-9,15H2,1H3,(H,16,18)
InChIKeyJWFPUGYHEGOPJY-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.97
Rot. Bonds1

About 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103314517) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103314517
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1(N)CN(C2CCc3ccccc3NC2=O)C1
InChIInChI=1S/C14H19N3O/c1-14(15)8-17(9-14)12-7-6-10-4-2-3-5-11(10)16-13(12)18/h2-5,12H,6-9,15H2,1H3,(H,16,18)
InChIKeyJWFPUGYHEGOPJY-UHFFFAOYSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313910
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
CID 103529855
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
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
(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-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103314517) is 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1(N)CN(C2CCc3ccccc3NC2=O)C1.
What is the InChIKey of 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is JWFPUGYHEGOPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(15)8-17(9-14)12-7-6-10-4-2-3-5-11(10)16-13(12)18/h2-5,12H,6-9,15H2,1H3,(H,16,18).
What are the key properties of 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 245.33 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103314517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).