1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane

C23H27FN2O2 — CID 70695077

IUPAC1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane
SMILESFCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H27FN2O2/c24-10-15-27-21-8-6-19(7-9-21)17-25-11-3-12-26(14-13-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
InChIKeyYKXFXEOJQBAIMD-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.49
Rot. Bonds7

About 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane

1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 70695077) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID70695077
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane
SMILESFCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H27FN2O2/c24-10-15-27-21-8-6-19(7-9-21)17-25-11-3-12-26(14-13-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2
InChIKeyYKXFXEOJQBAIMD-UHFFFAOYSA-N
XLogP4.49
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane (CID 70695077) is 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane is FCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is YKXFXEOJQBAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-10-15-27-21-8-6-19(7-9-21)17-25-11-3-12-26(14-13-25)18-22-16-20-4-1-2-5-23(20)28-22/h1-2,4-9,16H,3,10-15,17-18H2.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane?
1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 382.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 70695077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).