1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane

C18H21FN4O — CID 91432319

IUPAC1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane
SMILESFc1ccc(Oc2cncc(N3CCCN(C4CC4)CC3)n2)cc1
InChIInChI=1S/C18H21FN4O/c19-14-2-6-16(7-3-14)24-18-13-20-12-17(21-18)23-9-1-8-22(10-11-23)15-4-5-15/h2-3,6-7,12-13,15H,1,4-5,8-11H2
InChIKeyHBDYCDAODBPLBJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.08
Rot. Bonds4

About 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane

1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane (PubChem CID 91432319) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane
PubChem CID91432319
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane
SMILESFc1ccc(Oc2cncc(N3CCCN(C4CC4)CC3)n2)cc1
InChIInChI=1S/C18H21FN4O/c19-14-2-6-16(7-3-14)24-18-13-20-12-17(21-18)23-9-1-8-22(10-11-23)15-4-5-15/h2-3,6-7,12-13,15H,1,4-5,8-11H2
InChIKeyHBDYCDAODBPLBJ-UHFFFAOYSA-N
XLogP3.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane (CID 91432319) is 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane is Fc1ccc(Oc2cncc(N3CCCN(C4CC4)CC3)n2)cc1.
What is the InChIKey of 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane?
The InChIKey is HBDYCDAODBPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-14-2-6-16(7-3-14)24-18-13-20-12-17(21-18)23-9-1-8-22(10-11-23)15-4-5-15/h2-3,6-7,12-13,15H,1,4-5,8-11H2.
What are the key properties of 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane?
1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane has a molecular weight of 328.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 91432319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).