1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]

C18H20FN3O — CID 18403774

IUPAC1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]
SMILESCOc1ccc(C(C)N2CCNCC23C2=CC3=NC=C2)cc1F
InChIInChI=1S/C18H20FN3O/c1-12(13-3-4-16(23-2)15(19)9-13)22-8-7-20-11-18(22)14-5-6-21-17(18)10-14/h3-6,9-10,12,20H,7-8,11H2,1-2H3
InChIKeyRWOFUMJNMITGOY-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.45
Rot. Bonds3

About 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]

1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine] (PubChem CID 18403774) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine].

Molecular Properties

Compound Name1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]
PubChem CID18403774
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]
SMILESCOc1ccc(C(C)N2CCNCC23C2=CC3=NC=C2)cc1F
InChIInChI=1S/C18H20FN3O/c1-12(13-3-4-16(23-2)15(19)9-13)22-8-7-20-11-18(22)14-5-6-21-17(18)10-14/h3-6,9-10,12,20H,7-8,11H2,1-2H3
InChIKeyRWOFUMJNMITGOY-UHFFFAOYSA-N
XLogP2.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]?
The IUPAC name of 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine] (CID 18403774) is 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine].
What is the SMILES notation for 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]?
The canonical SMILES for 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine] is COc1ccc(C(C)N2CCNCC23C2=CC3=NC=C2)cc1F.
What is the InChIKey of 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]?
The InChIKey is RWOFUMJNMITGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-12(13-3-4-16(23-2)15(19)9-13)22-8-7-20-11-18(22)14-5-6-21-17(18)10-14/h3-6,9-10,12,20H,7-8,11H2,1-2H3.
What are the key properties of 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine]?
1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine] has a molecular weight of 313.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-fluoro-4-methoxyphenyl)ethyl]spiro[2-azabicyclo[3.1.1]hepta-1,3,5-triene-7,2'-piperazine] is sourced from PubChem (CID 18403774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).