1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C18H24FNO2 — CID 47012414

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1cc2c(c(CN3CCCC4CCCCC43)c1)OCOC2
InChIInChI=1S/C18H24FNO2/c19-16-8-14(18-15(9-16)11-21-12-22-18)10-20-7-3-5-13-4-1-2-6-17(13)20/h8-9,13,17H,1-7,10-12H2
InChIKeyFWDWJYVLLCCLDI-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.85
Rot. Bonds2

About 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 47012414) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID47012414
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1cc2c(c(CN3CCCC4CCCCC43)c1)OCOC2
InChIInChI=1S/C18H24FNO2/c19-16-8-14(18-15(9-16)11-21-12-22-18)10-20-7-3-5-13-4-1-2-6-17(13)20/h8-9,13,17H,1-7,10-12H2
InChIKeyFWDWJYVLLCCLDI-UHFFFAOYSA-N
XLogP3.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 47012414) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Fc1cc2c(c(CN3CCCC4CCCCC43)c1)OCOC2.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is FWDWJYVLLCCLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-16-8-14(18-15(9-16)11-21-12-22-18)10-20-7-3-5-13-4-1-2-6-17(13)20/h8-9,13,17H,1-7,10-12H2.
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 305.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 47012414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).