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

C17H22FNO2 — CID 11437769

IUPACtert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-12-6-4-5-7-15(19)13-8-10-14(18)11-9-13/h7-11H,4-6,12H2,1-3H3
InChIKeyOQFLTILSLYLVMJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.59
Rot. Bonds1

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

tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11437769) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11437769
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-12-6-4-5-7-15(19)13-8-10-14(18)11-9-13/h7-11H,4-6,12H2,1-3H3
InChIKeyOQFLTILSLYLVMJ-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11437769) is tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC=C1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is OQFLTILSLYLVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-12-6-4-5-7-15(19)13-8-10-14(18)11-9-13/h7-11H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11437769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).