4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane

C18H23N3O — CID 110090064

IUPAC4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
SMILESCOc1ccccc1-c1cnc(CC2CCCNCC2)cn1
InChIInChI=1S/C18H23N3O/c1-22-18-7-3-2-6-16(18)17-13-20-15(12-21-17)11-14-5-4-9-19-10-8-14/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3
InChIKeyWLQFTAOOVNGHNX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.08
Rot. Bonds4

About 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane

4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane (PubChem CID 110090064) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
PubChem CID110090064
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
SMILESCOc1ccccc1-c1cnc(CC2CCCNCC2)cn1
InChIInChI=1S/C18H23N3O/c1-22-18-7-3-2-6-16(18)17-13-20-15(12-21-17)11-14-5-4-9-19-10-8-14/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3
InChIKeyWLQFTAOOVNGHNX-UHFFFAOYSA-N
XLogP3.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The IUPAC name of 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane (CID 110090064) is 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane is COc1ccccc1-c1cnc(CC2CCCNCC2)cn1.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The InChIKey is WLQFTAOOVNGHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-22-18-7-3-2-6-16(18)17-13-20-15(12-21-17)11-14-5-4-9-19-10-8-14/h2-3,6-7,12-14,19H,4-5,8-11H2,1H3.
What are the key properties of 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane has a molecular weight of 297.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane is sourced from PubChem (CID 110090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).