3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C18H27FN2 — CID 70813988

IUPAC3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)CC3)C=C2)C1
InChIInChI=1S/C18H27FN2/c1-2-20-12-15-11-18(15,13-20)14-3-5-17(6-4-14)21-9-7-16(19)8-10-21/h3-5,15-17H,2,6-13H2,1H3
InChIKeyFQRNFSYHOFAJSB-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.02
Rot. Bonds3

About 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70813988) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70813988
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)CC3)C=C2)C1
InChIInChI=1S/C18H27FN2/c1-2-20-12-15-11-18(15,13-20)14-3-5-17(6-4-14)21-9-7-16(19)8-10-21/h3-5,15-17H,2,6-13H2,1H3
InChIKeyFQRNFSYHOFAJSB-UHFFFAOYSA-N
XLogP3.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70813988) is 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C2=CCC(N3CCC(F)CC3)C=C2)C1.
What is the InChIKey of 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FQRNFSYHOFAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-2-20-12-15-11-18(15,13-20)14-3-5-17(6-4-14)21-9-7-16(19)8-10-21/h3-5,15-17H,2,6-13H2,1H3.
What are the key properties of 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 290.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70813988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).