1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane

C20H24FN3O — CID 90691322

IUPAC1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane
SMILESFc1ccc(Oc2ccncc2N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H24FN3O/c21-16-5-7-18(8-6-16)25-20-9-10-22-15-19(20)24-12-2-11-23(13-14-24)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2
InChIKeyYZISISXOAYVSRA-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.08
Rot. Bonds4

About 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane

1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane (PubChem CID 90691322) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane
PubChem CID90691322
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane
SMILESFc1ccc(Oc2ccncc2N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C20H24FN3O/c21-16-5-7-18(8-6-16)25-20-9-10-22-15-19(20)24-12-2-11-23(13-14-24)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2
InChIKeyYZISISXOAYVSRA-UHFFFAOYSA-N
XLogP4.08
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane (CID 90691322) is 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane is Fc1ccc(Oc2ccncc2N2CCCN(C3CCC3)CC2)cc1.
What is the InChIKey of 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane?
The InChIKey is YZISISXOAYVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c21-16-5-7-18(8-6-16)25-20-9-10-22-15-19(20)24-12-2-11-23(13-14-24)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2.
What are the key properties of 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane?
1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane has a molecular weight of 341.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[4-(4-fluorophenoxy)-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 90691322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).