(1-benzylazepin-2-yl) benzoate

C20H17NO2 — CID 54357318

IUPAC(1-benzylazepin-2-yl) benzoate
SMILESO=C(OC1=CC=CC=CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO2/c22-20(18-12-6-2-7-13-18)23-19-14-8-3-9-15-21(19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyUKAGLNYZVFPTNW-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.27
Rot. Bonds4

About (1-benzylazepin-2-yl) benzoate

(1-benzylazepin-2-yl) benzoate (PubChem CID 54357318) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1-benzylazepin-2-yl) benzoate.

Molecular Properties

Compound Name(1-benzylazepin-2-yl) benzoate
PubChem CID54357318
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(1-benzylazepin-2-yl) benzoate
SMILESO=C(OC1=CC=CC=CN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO2/c22-20(18-12-6-2-7-13-18)23-19-14-8-3-9-15-21(19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyUKAGLNYZVFPTNW-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylazepin-2-yl) benzoate?
The IUPAC name of (1-benzylazepin-2-yl) benzoate (CID 54357318) is (1-benzylazepin-2-yl) benzoate.
What is the SMILES notation for (1-benzylazepin-2-yl) benzoate?
The canonical SMILES for (1-benzylazepin-2-yl) benzoate is O=C(OC1=CC=CC=CN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzylazepin-2-yl) benzoate?
The InChIKey is UKAGLNYZVFPTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c22-20(18-12-6-2-7-13-18)23-19-14-8-3-9-15-21(19)16-17-10-4-1-5-11-17/h1-15H,16H2.
What are the key properties of (1-benzylazepin-2-yl) benzoate?
(1-benzylazepin-2-yl) benzoate has a molecular weight of 303.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylazepin-2-yl) benzoate is sourced from PubChem (CID 54357318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).