1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C13H16ClNO2 — CID 90862118

IUPAC1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2cc(O)c(Cl)cc2CC1C
InChIInChI=1S/C13H16ClNO2/c1-8-5-11-6-12(14)13(17)7-10(11)3-4-15(8)9(2)16/h6-8,17H,3-5H2,1-2H3
InChIKeyJAFXBJQBDXOPLG-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.38
Rot. Bonds

About 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 90862118) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID90862118
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2cc(O)c(Cl)cc2CC1C
InChIInChI=1S/C13H16ClNO2/c1-8-5-11-6-12(14)13(17)7-10(11)3-4-15(8)9(2)16/h6-8,17H,3-5H2,1-2H3
InChIKeyJAFXBJQBDXOPLG-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 90862118) is 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CC(=O)N1CCc2cc(O)c(Cl)cc2CC1C.
What is the InChIKey of 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is JAFXBJQBDXOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-5-11-6-12(14)13(17)7-10(11)3-4-15(8)9(2)16/h6-8,17H,3-5H2,1-2H3.
What are the key properties of 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-8-hydroxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 90862118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).