benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C20H21NO2 — CID 10494947

IUPACbenzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC=C1c1ccccc1
InChIInChI=1S/C20H21NO2/c22-20(23-16-17-10-4-1-5-11-17)21-15-9-3-8-14-19(21)18-12-6-2-7-13-18/h1-2,4-7,10-14H,3,8-9,15-16H2
InChIKeyDAQHTBOJIYWDCS-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.85
Rot. Bonds3

About benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 10494947) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID10494947
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namebenzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC=C1c1ccccc1
InChIInChI=1S/C20H21NO2/c22-20(23-16-17-10-4-1-5-11-17)21-15-9-3-8-14-19(21)18-12-6-2-7-13-18/h1-2,4-7,10-14H,3,8-9,15-16H2
InChIKeyDAQHTBOJIYWDCS-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 10494947) is benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC=C1c1ccccc1.
What is the InChIKey of benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is DAQHTBOJIYWDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-20(23-16-17-10-4-1-5-11-17)21-15-9-3-8-14-19(21)18-12-6-2-7-13-18/h1-2,4-7,10-14H,3,8-9,15-16H2.
What are the key properties of benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-phenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 10494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).