4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane

C24H25N3O2 — CID 70706720

IUPAC4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane
SMILESc1ccc(Cn2cc(CN3CCCOCC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C24H25N3O2/c1-2-7-19(8-3-1)16-27-18-21(17-26-11-6-13-28-14-12-26)24(25-27)23-15-20-9-4-5-10-22(20)29-23/h1-5,7-10,15,18H,6,11-14,16-17H2
InChIKeyGFNNUGCPSFEMSG-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.57
Rot. Bonds5

About 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane

4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane (PubChem CID 70706720) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane
PubChem CID70706720
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane
SMILESc1ccc(Cn2cc(CN3CCCOCC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C24H25N3O2/c1-2-7-19(8-3-1)16-27-18-21(17-26-11-6-13-28-14-12-26)24(25-27)23-15-20-9-4-5-10-22(20)29-23/h1-5,7-10,15,18H,6,11-14,16-17H2
InChIKeyGFNNUGCPSFEMSG-UHFFFAOYSA-N
XLogP4.57
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.57
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-benzylpyrazol-4-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane (CID 70706720) is 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane is c1ccc(Cn2cc(CN3CCCOCC3)c(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane?
The InChIKey is GFNNUGCPSFEMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-2-7-19(8-3-1)16-27-18-21(17-26-11-6-13-28-14-12-26)24(25-27)23-15-20-9-4-5-10-22(20)29-23/h1-5,7-10,15,18H,6,11-14,16-17H2.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane?
4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-oxazepane has a molecular weight of 387.48 g/mol, XLogP of 4.57, 5 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-benzylpyrazol-4-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 70706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).