2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane

C18H28FN — CID 176552689

IUPAC2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane
SMILESCC1=CCCC(F)=C1N1CC2(CCC(C(C)C)CC2)C1
InChIInChI=1S/C18H28FN/c1-13(2)15-7-9-18(10-8-15)11-20(12-18)17-14(3)5-4-6-16(17)19/h5,13,15H,4,6-12H2,1-3H3
InChIKeyAYUYOUONYFCUNG-UHFFFAOYSA-N
MW277.43 g/mol
LogP5.06
Rot. Bonds2

About 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane

2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane (PubChem CID 176552689) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane
PubChem CID176552689
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane
SMILESCC1=CCCC(F)=C1N1CC2(CCC(C(C)C)CC2)C1
InChIInChI=1S/C18H28FN/c1-13(2)15-7-9-18(10-8-15)11-20(12-18)17-14(3)5-4-6-16(17)19/h5,13,15H,4,6-12H2,1-3H3
InChIKeyAYUYOUONYFCUNG-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane?
The IUPAC name of 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane (CID 176552689) is 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane is CC1=CCCC(F)=C1N1CC2(CCC(C(C)C)CC2)C1.
What is the InChIKey of 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane?
The InChIKey is AYUYOUONYFCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN/c1-13(2)15-7-9-18(10-8-15)11-20(12-18)17-14(3)5-4-6-16(17)19/h5,13,15H,4,6-12H2,1-3H3.
What are the key properties of 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane?
2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane has a molecular weight of 277.43 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane is sourced from PubChem (CID 176552689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).