6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline

C16H18FNO2 — CID 25058378

IUPAC6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
SMILESFc1ccc2cnc(CCO[C@H]3CCCCO3)cc2c1
InChIInChI=1S/C16H18FNO2/c17-14-5-4-12-11-18-15(10-13(12)9-14)6-8-20-16-3-1-2-7-19-16/h4-5,9-11,16H,1-3,6-8H2/t16-/m0/s1
InChIKeyACBCQNBRTUFHRC-INIZCTEOSA-N
MW275.32 g/mol
LogP3.46
Rot. Bonds4

About 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline

6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline (PubChem CID 25058378) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline.

Molecular Properties

Compound Name6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
PubChem CID25058378
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
SMILESFc1ccc2cnc(CCO[C@H]3CCCCO3)cc2c1
InChIInChI=1S/C16H18FNO2/c17-14-5-4-12-11-18-15(10-13(12)9-14)6-8-20-16-3-1-2-7-19-16/h4-5,9-11,16H,1-3,6-8H2/t16-/m0/s1
InChIKeyACBCQNBRTUFHRC-INIZCTEOSA-N
XLogP3.46
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The IUPAC name of 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline (CID 25058378) is 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline.
What is the SMILES notation for 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The canonical SMILES for 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline is Fc1ccc2cnc(CCO[C@H]3CCCCO3)cc2c1.
What is the InChIKey of 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The InChIKey is ACBCQNBRTUFHRC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-14-5-4-12-11-18-15(10-13(12)9-14)6-8-20-16-3-1-2-7-19-16/h4-5,9-11,16H,1-3,6-8H2/t16-/m0/s1.
What are the key properties of 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline has a molecular weight of 275.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline is sourced from PubChem (CID 25058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).