3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H24N2O2 — CID 103313934

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCCCCC1CO
InChIInChI=1S/C17H24N2O2/c20-12-14-7-2-1-5-11-19(14)16-10-9-13-6-3-4-8-15(13)18-17(16)21/h3-4,6,8,14,16,20H,1-2,5,7,9-12H2,(H,18,21)
InChIKeyWSPIJCFOFALJPO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.18
Rot. Bonds2

About 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313934) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313934
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCCCCC1CO
InChIInChI=1S/C17H24N2O2/c20-12-14-7-2-1-5-11-19(14)16-10-9-13-6-3-4-8-15(13)18-17(16)21/h3-4,6,8,14,16,20H,1-2,5,7,9-12H2,(H,18,21)
InChIKeyWSPIJCFOFALJPO-UHFFFAOYSA-N
XLogP2.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313934) is 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WSPIJCFOFALJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c20-12-14-7-2-1-5-11-19(14)16-10-9-13-6-3-4-8-15(13)18-17(16)21/h3-4,6,8,14,16,20H,1-2,5,7,9-12H2,(H,18,21).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).