4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane

C24H34FN3O2 — CID 142816391

IUPAC4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane
SMILESCCC(C)(C)Oc1nccnc1CCN1CCCC(COc2ccccc2F)CC1
InChIInChI=1S/C24H34FN3O2/c1-4-24(2,3)30-23-21(26-13-14-27-23)12-17-28-15-7-8-19(11-16-28)18-29-22-10-6-5-9-20(22)25/h5-6,9-10,13-14,19H,4,7-8,11-12,15-18H2,1-3H3
InChIKeyARHQCFWFWNDTBC-UHFFFAOYSA-N
MW415.55 g/mol
LogP4.91
Rot. Bonds9

About 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane

4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane (PubChem CID 142816391) has the molecular formula C24H34FN3O2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane
PubChem CID142816391
Molecular FormulaC24H34FN3O2
Molecular Weight415.55 g/mol
Exact Mass415.26
IUPAC Name4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane
SMILESCCC(C)(C)Oc1nccnc1CCN1CCCC(COc2ccccc2F)CC1
InChIInChI=1S/C24H34FN3O2/c1-4-24(2,3)30-23-21(26-13-14-27-23)12-17-28-15-7-8-19(11-16-28)18-29-22-10-6-5-9-20(22)25/h5-6,9-10,13-14,19H,4,7-8,11-12,15-18H2,1-3H3
InChIKeyARHQCFWFWNDTBC-UHFFFAOYSA-N
XLogP4.91
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane (CID 142816391) is 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane is CCC(C)(C)Oc1nccnc1CCN1CCCC(COc2ccccc2F)CC1.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane?
The InChIKey is ARHQCFWFWNDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O2/c1-4-24(2,3)30-23-21(26-13-14-27-23)12-17-28-15-7-8-19(11-16-28)18-29-22-10-6-5-9-20(22)25/h5-6,9-10,13-14,19H,4,7-8,11-12,15-18H2,1-3H3.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane?
4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane has a molecular weight of 415.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane is sourced from PubChem (CID 142816391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).