6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane

C9H13F2N3O — CID 126782300

IUPAC6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane
SMILESFC1(F)COCCN(Cc2ccn[nH]2)C1
InChIInChI=1S/C9H13F2N3O/c10-9(11)6-14(3-4-15-7-9)5-8-1-2-12-13-8/h1-2H,3-7H2,(H,12,13)
InChIKeyQYDXCUZKOKXFIK-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.88
Rot. Bonds2

About 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane

6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane (PubChem CID 126782300) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane
PubChem CID126782300
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane
SMILESFC1(F)COCCN(Cc2ccn[nH]2)C1
InChIInChI=1S/C9H13F2N3O/c10-9(11)6-14(3-4-15-7-9)5-8-1-2-12-13-8/h1-2H,3-7H2,(H,12,13)
InChIKeyQYDXCUZKOKXFIK-UHFFFAOYSA-N
XLogP0.88
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane?
The IUPAC name of 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane (CID 126782300) is 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane is FC1(F)COCCN(Cc2ccn[nH]2)C1.
What is the InChIKey of 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane?
The InChIKey is QYDXCUZKOKXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c10-9(11)6-14(3-4-15-7-9)5-8-1-2-12-13-8/h1-2H,3-7H2,(H,12,13).
What are the key properties of 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane?
6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane has a molecular weight of 217.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-4-(1H-pyrazol-5-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 126782300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).