(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one

C17H21NO2 — CID 10061751

IUPAC(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one
SMILESO=C1OCC/C1=C1/CCCCCN1Cc1ccccc1
InChIInChI=1S/C17H21NO2/c19-17-15(10-12-20-17)16-9-5-2-6-11-18(16)13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2/b16-15+
InChIKeyHFIUKVBRWPLBPJ-FOCLMDBBSA-N
MW271.36 g/mol
LogP3.26
Rot. Bonds2

About (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one

(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one (PubChem CID 10061751) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one
PubChem CID10061751
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one
SMILESO=C1OCC/C1=C1/CCCCCN1Cc1ccccc1
InChIInChI=1S/C17H21NO2/c19-17-15(10-12-20-17)16-9-5-2-6-11-18(16)13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2/b16-15+
InChIKeyHFIUKVBRWPLBPJ-FOCLMDBBSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one (CID 10061751) is (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one is O=C1OCC/C1=C1/CCCCCN1Cc1ccccc1.
What is the InChIKey of (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one?
The InChIKey is HFIUKVBRWPLBPJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17-15(10-12-20-17)16-9-5-2-6-11-18(16)13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2/b16-15+.
What are the key properties of (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one?
(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one is sourced from PubChem (CID 10061751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).