6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane

C20H23N3O2 — CID 110132099

IUPAC6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
SMILESCc1cnc(CN2CCOCC(Cc3cccc4occc34)C2)cn1
InChIInChI=1S/C20H23N3O2/c1-15-10-22-18(11-21-15)13-23-6-8-24-14-16(12-23)9-17-3-2-4-20-19(17)5-7-25-20/h2-5,7,10-11,16H,6,8-9,12-14H2,1H3
InChIKeyYMFQFEPDMHMFSR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds4

About 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane

6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane (PubChem CID 110132099) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
PubChem CID110132099
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
SMILESCc1cnc(CN2CCOCC(Cc3cccc4occc34)C2)cn1
InChIInChI=1S/C20H23N3O2/c1-15-10-22-18(11-21-15)13-23-6-8-24-14-16(12-23)9-17-3-2-4-20-19(17)5-7-25-20/h2-5,7,10-11,16H,6,8-9,12-14H2,1H3
InChIKeyYMFQFEPDMHMFSR-UHFFFAOYSA-N
XLogP3.22
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane (CID 110132099) is 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane is Cc1cnc(CN2CCOCC(Cc3cccc4occc34)C2)cn1.
What is the InChIKey of 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
The InChIKey is YMFQFEPDMHMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-10-22-18(11-21-15)13-23-6-8-24-14-16(12-23)9-17-3-2-4-20-19(17)5-7-25-20/h2-5,7,10-11,16H,6,8-9,12-14H2,1H3.
What are the key properties of 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane?
6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane has a molecular weight of 337.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 110132099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).