1-benzylazepan-2-one

C13H17NO — CID 1491068

IUPAC1-benzylazepan-2-one
SMILESO=C1CCCCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c15-13-9-5-2-6-10-14(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyDJGIITKNTHQYPX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.59
Rot. Bonds2

About 1-benzylazepan-2-one

1-benzylazepan-2-one (PubChem CID 1491068) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-benzylazepan-2-one.

Molecular Properties

Compound Name1-benzylazepan-2-one
PubChem CID1491068
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name1-benzylazepan-2-one
SMILESO=C1CCCCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c15-13-9-5-2-6-10-14(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyDJGIITKNTHQYPX-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylazepan-2-one?
The IUPAC name of 1-benzylazepan-2-one (CID 1491068) is 1-benzylazepan-2-one.
What is the SMILES notation for 1-benzylazepan-2-one?
The canonical SMILES for 1-benzylazepan-2-one is O=C1CCCCCN1Cc1ccccc1.
What is the InChIKey of 1-benzylazepan-2-one?
The InChIKey is DJGIITKNTHQYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13-9-5-2-6-10-14(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 1-benzylazepan-2-one?
1-benzylazepan-2-one has a molecular weight of 203.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazepan-2-one is sourced from PubChem (CID 1491068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).