1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one

C16H23NO2 — CID 104537335

IUPAC1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-2-3-4-11-16(19)17-12-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3
InChIKeyPLJLJNXCSUFJOP-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.43
Rot. Bonds4

About 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one (PubChem CID 104537335) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
PubChem CID104537335
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C16H23NO2/c1-2-3-4-11-16(19)17-12-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3
InChIKeyPLJLJNXCSUFJOP-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one?
The IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one (CID 104537335) is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one?
The canonical SMILES for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one is CCCCCC(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one?
The InChIKey is PLJLJNXCSUFJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-4-11-16(19)17-12-7-10-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3.
What are the key properties of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one?
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one has a molecular weight of 261.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one is sourced from PubChem (CID 104537335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).