3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine

C15H18FNSe — CID 176737484

IUPAC3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
SMILESCCN1CCc2[se]c3c(C)c(F)ccc3c2CC1
InChIInChI=1S/C15H18FNSe/c1-3-17-8-6-11-12-4-5-13(16)10(2)15(12)18-14(11)7-9-17/h4-5H,3,6-9H2,1-2H3
InChIKeySZDLPIUXTRYASC-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.76
Rot. Bonds1

About 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine

3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine (PubChem CID 176737484) has the molecular formula C15H18FNSe and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine.

Molecular Properties

Compound Name3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
PubChem CID176737484
Molecular FormulaC15H18FNSe
Molecular Weight310.27 g/mol
Exact Mass311.06
IUPAC Name3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
SMILESCCN1CCc2[se]c3c(C)c(F)ccc3c2CC1
InChIInChI=1S/C15H18FNSe/c1-3-17-8-6-11-12-4-5-13(16)10(2)15(12)18-14(11)7-9-17/h4-5H,3,6-9H2,1-2H3
InChIKeySZDLPIUXTRYASC-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The IUPAC name of 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine (CID 176737484) is 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine.
What is the SMILES notation for 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The canonical SMILES for 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine is CCN1CCc2[se]c3c(C)c(F)ccc3c2CC1.
What is the InChIKey of 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The InChIKey is SZDLPIUXTRYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNSe/c1-3-17-8-6-11-12-4-5-13(16)10(2)15(12)18-14(11)7-9-17/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine has a molecular weight of 310.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine is sourced from PubChem (CID 176737484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).