3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

C14H21FN2 — CID 143218030

IUPAC3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESC=C(C(C)F)C1CCCc2ncc(CC)n2C1
InChIInChI=1S/C14H21FN2/c1-4-13-8-16-14-7-5-6-12(9-17(13)14)10(2)11(3)15/h8,11-12H,2,4-7,9H2,1,3H3
InChIKeySMEKMNZAYRTQEI-UHFFFAOYSA-N
MW236.33 g/mol
LogP3.31
Rot. Bonds3

About 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (PubChem CID 143218030) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.

Molecular Properties

Compound Name3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
PubChem CID143218030
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESC=C(C(C)F)C1CCCc2ncc(CC)n2C1
InChIInChI=1S/C14H21FN2/c1-4-13-8-16-14-7-5-6-12(9-17(13)14)10(2)11(3)15/h8,11-12H,2,4-7,9H2,1,3H3
InChIKeySMEKMNZAYRTQEI-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The IUPAC name of 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (CID 143218030) is 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.
What is the SMILES notation for 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The canonical SMILES for 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is C=C(C(C)F)C1CCCc2ncc(CC)n2C1.
What is the InChIKey of 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The InChIKey is SMEKMNZAYRTQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-4-13-8-16-14-7-5-6-12(9-17(13)14)10(2)11(3)15/h8,11-12H,2,4-7,9H2,1,3H3.
What are the key properties of 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine has a molecular weight of 236.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-fluorobut-1-en-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is sourced from PubChem (CID 143218030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).