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

C17H27FN2 — CID 64943840

IUPAC3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccccc2F)CCCN1
InChIInChI=1S/C17H27FN2/c1-4-13(2)17-12-20(11-7-10-19-17)14(3)15-8-5-6-9-16(15)18/h5-6,8-9,13-14,17,19H,4,7,10-12H2,1-3H3
InChIKeyLBLUZUUVJNSWMM-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.60
Rot. Bonds4

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

3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane (PubChem CID 64943840) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
PubChem CID64943840
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccccc2F)CCCN1
InChIInChI=1S/C17H27FN2/c1-4-13(2)17-12-20(11-7-10-19-17)14(3)15-8-5-6-9-16(15)18/h5-6,8-9,13-14,17,19H,4,7,10-12H2,1-3H3
InChIKeyLBLUZUUVJNSWMM-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane (CID 64943840) is 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane is CCC(C)C1CN(C(C)c2ccccc2F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
The InChIKey is LBLUZUUVJNSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-13(2)17-12-20(11-7-10-19-17)14(3)15-8-5-6-9-16(15)18/h5-6,8-9,13-14,17,19H,4,7,10-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane?
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane has a molecular weight of 278.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64943840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).