[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone

C22H27ClN4O — CID 126769241

IUPAC[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2cnccn2)CC1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O/c23-19-7-5-17(6-8-19)20-4-2-1-3-13-27(20)22(28)18-9-14-26(15-10-18)21-16-24-11-12-25-21/h5-8,11-12,16,18,20H,1-4,9-10,13-15H2
InChIKeyQBUKGQUHASZJLZ-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.49
Rot. Bonds3

About [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone

[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone (PubChem CID 126769241) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
PubChem CID126769241
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2cnccn2)CC1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O/c23-19-7-5-17(6-8-19)20-4-2-1-3-13-27(20)22(28)18-9-14-26(15-10-18)21-16-24-11-12-25-21/h5-8,11-12,16,18,20H,1-4,9-10,13-15H2
InChIKeyQBUKGQUHASZJLZ-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone (CID 126769241) is [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2cnccn2)CC1)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone?
The InChIKey is QBUKGQUHASZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-19-7-5-17(6-8-19)20-4-2-1-3-13-27(20)22(28)18-9-14-26(15-10-18)21-16-24-11-12-25-21/h5-8,11-12,16,18,20H,1-4,9-10,13-15H2.
What are the key properties of [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone?
[2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone has a molecular weight of 398.94 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)azepan-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 126769241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).