2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine

C11H12FN3 — CID 142149372

IUPAC2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine
SMILESCCn1ccnc1C1=CCC=CC(F)=N1
InChIInChI=1S/C11H12FN3/c1-2-15-8-7-13-11(15)9-5-3-4-6-10(12)14-9/h4-8H,2-3H2,1H3
InChIKeyUVGZZZBAEAFJGB-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.57
Rot. Bonds2

About 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine

2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine (PubChem CID 142149372) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine.

Molecular Properties

Compound Name2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine
PubChem CID142149372
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine
SMILESCCn1ccnc1C1=CCC=CC(F)=N1
InChIInChI=1S/C11H12FN3/c1-2-15-8-7-13-11(15)9-5-3-4-6-10(12)14-9/h4-8H,2-3H2,1H3
InChIKeyUVGZZZBAEAFJGB-UHFFFAOYSA-N
XLogP2.57
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine?
The IUPAC name of 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine (CID 142149372) is 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine.
What is the SMILES notation for 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine?
The canonical SMILES for 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine is CCn1ccnc1C1=CCC=CC(F)=N1.
What is the InChIKey of 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine?
The InChIKey is UVGZZZBAEAFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3/c1-2-15-8-7-13-11(15)9-5-3-4-6-10(12)14-9/h4-8H,2-3H2,1H3.
What are the key properties of 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine?
2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine has a molecular weight of 205.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine is sourced from PubChem (CID 142149372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).