2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone

C16H14FNO2 — CID 79723675

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(F)cn1
InChIInChI=1S/C16H14FNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2
InChIKeyPECNXKWGIKKAQH-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.11
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 79723675) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
PubChem CID79723675
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(F)cn1
InChIInChI=1S/C16H14FNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2
InChIKeyPECNXKWGIKKAQH-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone (CID 79723675) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone is O=C(CC1OCCc2ccccc21)c1ccc(F)cn1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is PECNXKWGIKKAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 271.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 79723675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).