3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one

C16H23N3O — CID 103981131

IUPAC3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one
SMILESO=C1NCCCCC1NC1CCNCc2ccccc21
InChIInChI=1S/C16H23N3O/c20-16-15(7-3-4-9-18-16)19-14-8-10-17-11-12-5-1-2-6-13(12)14/h1-2,5-6,14-15,17,19H,3-4,7-11H2,(H,18,20)
InChIKeyOHZKEKCZWHJLBT-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.48
Rot. Bonds2

About 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one

3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one (PubChem CID 103981131) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one
PubChem CID103981131
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one
SMILESO=C1NCCCCC1NC1CCNCc2ccccc21
InChIInChI=1S/C16H23N3O/c20-16-15(7-3-4-9-18-16)19-14-8-10-17-11-12-5-1-2-6-13(12)14/h1-2,5-6,14-15,17,19H,3-4,7-11H2,(H,18,20)
InChIKeyOHZKEKCZWHJLBT-UHFFFAOYSA-N
XLogP1.48
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)piperidine-2,6-dione
CID 103982382
N-cycloheptyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980640
3-(2,3-dihydro-1H-inden-2-ylamino)azepan-2-one
CID 3844156
N-(2-methylcyclohexyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980528
3-(3,4-dihydro-2H-chromen-4-ylamino)piperidin-2-one
CID 55033102
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)cyclobutan-1-ol
CID 103982387
N-(2,2-dimethylcyclopropyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361558
N-(2,3-dimethylcyclohexyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980585
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980910
N-(oxan-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982134
N-(2-cyclopentylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981580
N-(oxolan-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982525

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one?
The IUPAC name of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one (CID 103981131) is 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one.
What is the SMILES notation for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one?
The canonical SMILES for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one is O=C1NCCCCC1NC1CCNCc2ccccc21.
What is the InChIKey of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one?
The InChIKey is OHZKEKCZWHJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16-15(7-3-4-9-18-16)19-14-8-10-17-11-12-5-1-2-6-13(12)14/h1-2,5-6,14-15,17,19H,3-4,7-11H2,(H,18,20).
What are the key properties of 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one?
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one has a molecular weight of 273.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)azepan-2-one is sourced from PubChem (CID 103981131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).