2-benzyl-7-oxoazepane-2-carboxylic acid

C14H17NO3 — CID 86820443

IUPAC2-benzyl-7-oxoazepane-2-carboxylic acid
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)O)N1
InChIInChI=1S/C14H17NO3/c16-12-8-4-5-9-14(15-12,13(17)18)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18)
InChIKeyHZJAEJOBMCPWSS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.74
Rot. Bonds3

About 2-benzyl-7-oxoazepane-2-carboxylic acid

2-benzyl-7-oxoazepane-2-carboxylic acid (PubChem CID 86820443) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-benzyl-7-oxoazepane-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-oxoazepane-2-carboxylic acid
PubChem CID86820443
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-benzyl-7-oxoazepane-2-carboxylic acid
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)O)N1
InChIInChI=1S/C14H17NO3/c16-12-8-4-5-9-14(15-12,13(17)18)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18)
InChIKeyHZJAEJOBMCPWSS-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-oxoazepane-2-carboxylic acid?
The IUPAC name of 2-benzyl-7-oxoazepane-2-carboxylic acid (CID 86820443) is 2-benzyl-7-oxoazepane-2-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-oxoazepane-2-carboxylic acid?
The canonical SMILES for 2-benzyl-7-oxoazepane-2-carboxylic acid is O=C1CCCCC(Cc2ccccc2)(C(=O)O)N1.
What is the InChIKey of 2-benzyl-7-oxoazepane-2-carboxylic acid?
The InChIKey is HZJAEJOBMCPWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-8-4-5-9-14(15-12,13(17)18)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-benzyl-7-oxoazepane-2-carboxylic acid?
2-benzyl-7-oxoazepane-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-oxoazepane-2-carboxylic acid is sourced from PubChem (CID 86820443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).