1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane

C20H23FN2O2 — CID 134708736

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C20H23FN2O2/c21-16-6-8-17(9-7-16)23-11-3-10-22(12-13-23)14-18-15-24-19-4-1-2-5-20(19)25-18/h1-2,4-9,18H,3,10-15H2
InChIKeyNALGZRKVQXWXCD-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.18
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane (PubChem CID 134708736) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
PubChem CID134708736
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C20H23FN2O2/c21-16-6-8-17(9-7-16)23-11-3-10-22(12-13-23)14-18-15-24-19-4-1-2-5-20(19)25-18/h1-2,4-9,18H,3,10-15H2
InChIKeyNALGZRKVQXWXCD-UHFFFAOYSA-N
XLogP3.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane (CID 134708736) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane is Fc1ccc(N2CCCN(CC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane?
The InChIKey is NALGZRKVQXWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-16-6-8-17(9-7-16)23-11-3-10-22(12-13-23)14-18-15-24-19-4-1-2-5-20(19)25-18/h1-2,4-9,18H,3,10-15H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane has a molecular weight of 342.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 134708736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).