(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate

C20H19NO3 — CID 570043

IUPAC(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate
SMILESO=C(OC1=CCCCCN1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c22-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)24-20(23)17-12-6-2-7-13-17/h1-2,4-7,10-14H,3,8-9,15H2
InChIKeyNJRAYWOWMHOVOM-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.01
Rot. Bonds3

About (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate

(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate (PubChem CID 570043) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate.

Molecular Properties

Compound Name(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate
PubChem CID570043
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate
SMILESO=C(OC1=CCCCCN1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c22-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)24-20(23)17-12-6-2-7-13-17/h1-2,4-7,10-14H,3,8-9,15H2
InChIKeyNJRAYWOWMHOVOM-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate?
The IUPAC name of (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate (CID 570043) is (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate.
What is the SMILES notation for (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate?
The canonical SMILES for (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate is O=C(OC1=CCCCCN1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate?
The InChIKey is NJRAYWOWMHOVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(16-10-4-1-5-11-16)21-15-9-3-8-14-18(21)24-20(23)17-12-6-2-7-13-17/h1-2,4-7,10-14H,3,8-9,15H2.
What are the key properties of (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate?
(1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate has a molecular weight of 321.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-2,3,4,5-tetrahydroazepin-7-yl) benzoate is sourced from PubChem (CID 570043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).