2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid

C11H15ClN4O2 — CID 114335407

IUPAC2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C11H15ClN4O2/c12-9-6-13-7-10(14-9)16-3-1-2-15(4-5-16)8-11(17)18/h6-7H,1-5,8H2,(H,17,18)
InChIKeySKXAFEUVJSCQAL-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.73
Rot. Bonds3

About 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 114335407) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID114335407
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C11H15ClN4O2/c12-9-6-13-7-10(14-9)16-3-1-2-15(4-5-16)8-11(17)18/h6-7H,1-5,8H2,(H,17,18)
InChIKeySKXAFEUVJSCQAL-UHFFFAOYSA-N
XLogP0.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 83152482
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
2-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455494
1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane
CID 56805156
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 14086516
2-chloro-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazine
CID 62996393
2-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]oxyacetic acid
CID 114335425
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 136958795
1-(6-chloropyrazin-2-yl)azepan-4-ol
CID 130702579
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 14086441
2-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrazine
CID 110186182

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 114335407) is 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is SKXAFEUVJSCQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c12-9-6-13-7-10(14-9)16-3-1-2-15(4-5-16)8-11(17)18/h6-7H,1-5,8H2,(H,17,18).
What are the key properties of 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 270.72 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 114335407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).