4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane

C18H19F2N3O2 — CID 131961604

IUPAC4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane
SMILESCn1cc(CN2CCOCC(F)(F)C2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C18H19F2N3O2/c1-22-9-14(10-23-6-7-24-12-18(19,20)11-23)17(21-22)16-8-13-4-2-3-5-15(13)25-16/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGZQQRWHSGQIITN-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.30
Rot. Bonds3

About 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane

4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane (PubChem CID 131961604) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane
PubChem CID131961604
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane
SMILESCn1cc(CN2CCOCC(F)(F)C2)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C18H19F2N3O2/c1-22-9-14(10-23-6-7-24-12-18(19,20)11-23)17(21-22)16-8-13-4-2-3-5-15(13)25-16/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGZQQRWHSGQIITN-UHFFFAOYSA-N
XLogP3.30
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane (CID 131961604) is 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane is Cn1cc(CN2CCOCC(F)(F)C2)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane?
The InChIKey is GZQQRWHSGQIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-22-9-14(10-23-6-7-24-12-18(19,20)11-23)17(21-22)16-8-13-4-2-3-5-15(13)25-16/h2-5,8-9H,6-7,10-12H2,1H3.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane?
4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane has a molecular weight of 347.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-6,6-difluoro-1,4-oxazepane is sourced from PubChem (CID 131961604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).