3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline

C17H18FNO2 — CID 155535679

IUPAC3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline
SMILESFc1cccc2cnc(C3COC4(CCCCC4)O3)cc12
InChIInChI=1S/C17H18FNO2/c18-14-6-4-5-12-10-19-15(9-13(12)14)16-11-20-17(21-16)7-2-1-3-8-17/h4-6,9-10,16H,1-3,7-8,11H2
InChIKeyPWYYPMDJVZYEHF-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.12
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline

3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline (PubChem CID 155535679) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline
PubChem CID155535679
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline
SMILESFc1cccc2cnc(C3COC4(CCCCC4)O3)cc12
InChIInChI=1S/C17H18FNO2/c18-14-6-4-5-12-10-19-15(9-13(12)14)16-11-20-17(21-16)7-2-1-3-8-17/h4-6,9-10,16H,1-3,7-8,11H2
InChIKeyPWYYPMDJVZYEHF-UHFFFAOYSA-N
XLogP4.12
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline (CID 155535679) is 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline is Fc1cccc2cnc(C3COC4(CCCCC4)O3)cc12.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline?
The InChIKey is PWYYPMDJVZYEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-14-6-4-5-12-10-19-15(9-13(12)14)16-11-20-17(21-16)7-2-1-3-8-17/h4-6,9-10,16H,1-3,7-8,11H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline?
3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline has a molecular weight of 287.33 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-3-yl)-5-fluoroisoquinoline is sourced from PubChem (CID 155535679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).