tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate

C19H23NO3 — CID 11266992

IUPACtert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1cc2ccccc2o1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)20-12-8-4-5-10-15(20)17-13-14-9-6-7-11-16(14)22-17/h6-7,9-11,13H,4-5,8,12H2,1-3H3
InChIKeyYVFUPZUEMFEJLF-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11266992) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11266992
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1cc2ccccc2o1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)20-12-8-4-5-10-15(20)17-13-14-9-6-7-11-16(14)22-17/h6-7,9-11,13H,4-5,8,12H2,1-3H3
InChIKeyYVFUPZUEMFEJLF-UHFFFAOYSA-N
XLogP5.19
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 122402537
tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11185613
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
tert-butyl 6-trimethylsilyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 69254395
tert-butyl 6-trimethylsilyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10015249
5-(1-benzofuran-2-yl)-4-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1,4-oxazine
CID 121274882
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid
CID 121267462
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
2-(1-benzofuran-2-yl)cyclohex-2-en-1-one
CID 11572033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11266992) is tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC=C1c1cc2ccccc2o1.
What is the InChIKey of tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is YVFUPZUEMFEJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2,3)23-18(21)20-12-8-4-5-10-15(20)17-13-14-9-6-7-11-16(14)22-17/h6-7,9-11,13H,4-5,8,12H2,1-3H3.
What are the key properties of tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).