4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C20H27FN4O — CID 74246201

IUPAC4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESFc1ccc(-c2[nH]ncc2CN2CCCOC(CN3CCCC3)C2)cc1
InChIInChI=1S/C20H27FN4O/c21-18-6-4-16(5-7-18)20-17(12-22-23-20)13-25-10-3-11-26-19(15-25)14-24-8-1-2-9-24/h4-7,12,19H,1-3,8-11,13-15H2,(H,22,23)
InChIKeyWUILBSGRMDAWPN-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.90
Rot. Bonds5

About 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74246201) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74246201
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESFc1ccc(-c2[nH]ncc2CN2CCCOC(CN3CCCC3)C2)cc1
InChIInChI=1S/C20H27FN4O/c21-18-6-4-16(5-7-18)20-17(12-22-23-20)13-25-10-3-11-26-19(15-25)14-24-8-1-2-9-24/h4-7,12,19H,1-3,8-11,13-15H2,(H,22,23)
InChIKeyWUILBSGRMDAWPN-UHFFFAOYSA-N
XLogP2.90
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 74246201) is 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is Fc1ccc(-c2[nH]ncc2CN2CCCOC(CN3CCCC3)C2)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is WUILBSGRMDAWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c21-18-6-4-16(5-7-18)20-17(12-22-23-20)13-25-10-3-11-26-19(15-25)14-24-8-1-2-9-24/h4-7,12,19H,1-3,8-11,13-15H2,(H,22,23).
What are the key properties of 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 358.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74246201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).