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

C18H23N3O — CID 125014341

IUPAC(4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
SMILESCOc1ccccc1-c1cnc(C[C@@H]2CCCNCC2)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/t14-/m1/s1
InChIKeyWLQFTAOOVNGHNX-CQSZACIVSA-N
MW297.40 g/mol
LogP3.08
Rot. Bonds4

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

(4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane (PubChem CID 125014341) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane.

Molecular Properties

Compound Name(4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
PubChem CID125014341
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
SMILESCOc1ccccc1-c1cnc(C[C@@H]2CCCNCC2)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/t14-/m1/s1
InChIKeyWLQFTAOOVNGHNX-CQSZACIVSA-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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Related Compounds

4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane
CID 110090064
2-[(2-methoxyphenyl)methyl]-5-piperidin-4-ylpyrazine
CID 95825462
2-(4-fluorophenyl)-5-(piperidin-3-ylmethyl)pyrazine
CID 110270443
2-[(2-methoxyphenyl)methyl]-5-[(3R)-piperidin-3-yl]pyrazine
CID 95825460
3-methoxy-2-(piperidin-4-ylmethyl)pyridine
CID 103840872
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
5-(azepan-4-ylmethyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 110257279
4-[(2-cyclobutyloxy-3-methoxyphenyl)methyl]piperidine
CID 117441033
4-[(2-methoxyphenoxy)methyl]piperidine
CID 22248030
5-methoxy-2-[[(3R)-pyrrolidin-3-yl]methyl]pyridine
CID 146288202
4-[5-(azepan-4-ylmethyl)pyrazin-2-yl]morpholine
CID 110271335
2-(2-methoxyphenyl)-3-[(3S)-piperidin-3-yl]pyrazine
CID 95816648

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The IUPAC name of (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane (CID 125014341) is (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane.
What is the SMILES notation for (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The canonical SMILES for (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane is COc1ccccc1-c1cnc(C[C@@H]2CCCNCC2)cn1.
What is the InChIKey of (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
The InChIKey is WLQFTAOOVNGHNX-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane?
(4R)-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 (4R)-4-[[5-(2-methoxyphenyl)pyrazin-2-yl]methyl]azepane is sourced from PubChem (CID 125014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).