1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane

C17H27FN2 — CID 64942508

IUPAC1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCc2ccccc2F)CCCN1
InChIInChI=1S/C17H27FN2/c1-14(2)12-16-13-20(10-5-9-19-16)11-8-15-6-3-4-7-17(15)18/h3-4,6-7,14,16,19H,5,8-13H2,1-2H3
InChIKeyLAGKFQMXRGTKJY-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane

1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64942508) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64942508
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(CCc2ccccc2F)CCCN1
InChIInChI=1S/C17H27FN2/c1-14(2)12-16-13-20(10-5-9-19-16)11-8-15-6-3-4-7-17(15)18/h3-4,6-7,14,16,19H,5,8-13H2,1-2H3
InChIKeyLAGKFQMXRGTKJY-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane (CID 64942508) is 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(CCc2ccccc2F)CCCN1.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is LAGKFQMXRGTKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-14(2)12-16-13-20(10-5-9-19-16)11-8-15-6-3-4-7-17(15)18/h3-4,6-7,14,16,19H,5,8-13H2,1-2H3.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 278.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64942508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).