1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one

C13H18ClN3O — CID 103054590

IUPAC1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2cnc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O/c1-13(2)4-3-12(18)17(6-5-13)9-10-7-16-11(14)8-15-10/h7-8H,3-6,9H2,1-2H3
InChIKeyVMUQPXKMMHIGQJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.67
Rot. Bonds2

About 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one

1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one (PubChem CID 103054590) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one
PubChem CID103054590
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2cnc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O/c1-13(2)4-3-12(18)17(6-5-13)9-10-7-16-11(14)8-15-10/h7-8H,3-6,9H2,1-2H3
InChIKeyVMUQPXKMMHIGQJ-UHFFFAOYSA-N
XLogP2.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one (CID 103054590) is 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(Cc2cnc(Cl)cn2)CC1.
What is the InChIKey of 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one?
The InChIKey is VMUQPXKMMHIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-13(2)4-3-12(18)17(6-5-13)9-10-7-16-11(14)8-15-10/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one?
1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one has a molecular weight of 267.76 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloropyrazin-2-yl)methyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 103054590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).