[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone

C12H17N3O3 — CID 70714224

IUPAC[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCOCC(CO)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-9-4-14-11(5-13-9)12(17)15-2-3-18-8-10(6-15)7-16/h4-5,10,16H,2-3,6-8H2,1H3
InChIKeyMLHIYTLVAXHDRD-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.13
Rot. Bonds2

About [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone

[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 70714224) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID70714224
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCOCC(CO)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-9-4-14-11(5-13-9)12(17)15-2-3-18-8-10(6-15)7-16/h4-5,10,16H,2-3,6-8H2,1H3
InChIKeyMLHIYTLVAXHDRD-UHFFFAOYSA-N
XLogP-0.13
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone (CID 70714224) is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCOCC(CO)C2)cn1.
What is the InChIKey of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is MLHIYTLVAXHDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-4-14-11(5-13-9)12(17)15-2-3-18-8-10(6-15)7-16/h4-5,10,16H,2-3,6-8H2,1H3.
What are the key properties of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 251.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 70714224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).