benzyl 3-benzoylazepine-1-carboxylate

C21H17NO3 — CID 146167372

IUPACbenzyl 3-benzoylazepine-1-carboxylate
SMILESO=C(C1=CN(C(=O)OCc2ccccc2)C=CC=C1)c1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(18-11-5-2-6-12-18)19-13-7-8-14-22(15-19)21(24)25-16-17-9-3-1-4-10-17/h1-15H,16H2
InChIKeySSYHXMLWHCQEQC-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.48
Rot. Bonds4

About benzyl 3-benzoylazepine-1-carboxylate

benzyl 3-benzoylazepine-1-carboxylate (PubChem CID 146167372) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl 3-benzoylazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-benzoylazepine-1-carboxylate
PubChem CID146167372
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Namebenzyl 3-benzoylazepine-1-carboxylate
SMILESO=C(C1=CN(C(=O)OCc2ccccc2)C=CC=C1)c1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(18-11-5-2-6-12-18)19-13-7-8-14-22(15-19)21(24)25-16-17-9-3-1-4-10-17/h1-15H,16H2
InChIKeySSYHXMLWHCQEQC-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzoylazepine-1-carboxylate?
The IUPAC name of benzyl 3-benzoylazepine-1-carboxylate (CID 146167372) is benzyl 3-benzoylazepine-1-carboxylate.
What is the SMILES notation for benzyl 3-benzoylazepine-1-carboxylate?
The canonical SMILES for benzyl 3-benzoylazepine-1-carboxylate is O=C(C1=CN(C(=O)OCc2ccccc2)C=CC=C1)c1ccccc1.
What is the InChIKey of benzyl 3-benzoylazepine-1-carboxylate?
The InChIKey is SSYHXMLWHCQEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20(18-11-5-2-6-12-18)19-13-7-8-14-22(15-19)21(24)25-16-17-9-3-1-4-10-17/h1-15H,16H2.
What are the key properties of benzyl 3-benzoylazepine-1-carboxylate?
benzyl 3-benzoylazepine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzoylazepine-1-carboxylate is sourced from PubChem (CID 146167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).