3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline

C16H16FNO2 — CID 164666735

IUPAC3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline
SMILESFc1ccc2cc(C3CC3)nc(C3COCCO3)c2c1
InChIInChI=1S/C16H16FNO2/c17-12-4-3-11-7-14(10-1-2-10)18-16(13(11)8-12)15-9-19-5-6-20-15/h3-4,7-8,10,15H,1-2,5-6,9H2
InChIKeyADCNOFBXYFVWHN-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.34
Rot. Bonds2

About 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline

3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline (PubChem CID 164666735) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline.

Molecular Properties

Compound Name3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline
PubChem CID164666735
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline
SMILESFc1ccc2cc(C3CC3)nc(C3COCCO3)c2c1
InChIInChI=1S/C16H16FNO2/c17-12-4-3-11-7-14(10-1-2-10)18-16(13(11)8-12)15-9-19-5-6-20-15/h3-4,7-8,10,15H,1-2,5-6,9H2
InChIKeyADCNOFBXYFVWHN-UHFFFAOYSA-N
XLogP3.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline?
The IUPAC name of 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline (CID 164666735) is 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline.
What is the SMILES notation for 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline?
The canonical SMILES for 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline is Fc1ccc2cc(C3CC3)nc(C3COCCO3)c2c1.
What is the InChIKey of 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline?
The InChIKey is ADCNOFBXYFVWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-12-4-3-11-7-14(10-1-2-10)18-16(13(11)8-12)15-9-19-5-6-20-15/h3-4,7-8,10,15H,1-2,5-6,9H2.
What are the key properties of 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline?
3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline has a molecular weight of 273.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline is sourced from PubChem (CID 164666735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).