tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C23H27NO2 — CID 11198879

IUPACtert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-11-10-16-20(18-12-6-4-7-13-18)21(24)19-14-8-5-9-15-19/h4-9,12-15H,10-11,16-17H2,1-3H3
InChIKeyLOEHWZXSMNJOAU-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.98
Rot. Bonds2

About tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11198879) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11198879
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-11-10-16-20(18-12-6-4-7-13-18)21(24)19-14-8-5-9-15-19/h4-9,12-15H,10-11,16-17H2,1-3H3
InChIKeyLOEHWZXSMNJOAU-UHFFFAOYSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-5,6-diphenyl-3,4-dihydro-2H-pyridine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11198879) is tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is LOEHWZXSMNJOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-11-10-16-20(18-12-6-4-7-13-18)21(24)19-14-8-5-9-15-19/h4-9,12-15H,10-11,16-17H2,1-3H3.
What are the key properties of tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11198879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).