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

C18H22N2O2 — CID 11185613

IUPACtert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-4-5-7-16(20)15-10-8-14(13-19)9-11-15/h7-11H,4-6,12H2,1-3H3
InChIKeySHFJORMFQDUIIZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.32
Rot. Bonds1

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

tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11185613) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11185613
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nametert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-4-5-7-16(20)15-10-8-14(13-19)9-11-15/h7-11H,4-6,12H2,1-3H3
InChIKeySHFJORMFQDUIIZ-UHFFFAOYSA-N
XLogP4.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11185613) is tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC=C1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is SHFJORMFQDUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-12-6-4-5-7-16(20)15-10-8-14(13-19)9-11-15/h7-11H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11185613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).