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

C16H14FNO2 — CID 114984021

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1cncc(F)c1
InChIInChI=1S/C16H14FNO2/c17-13-7-12(9-18-10-13)15(19)8-16-14-4-2-1-3-11(14)5-6-20-16/h1-4,7,9-10,16H,5-6,8H2
InChIKeyHSWOGXDQNUIHGE-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.11
Rot. Bonds3

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

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone (PubChem CID 114984021) 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-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
PubChem CID114984021
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1cncc(F)c1
InChIInChI=1S/C16H14FNO2/c17-13-7-12(9-18-10-13)15(19)8-16-14-4-2-1-3-11(14)5-6-20-16/h1-4,7,9-10,16H,5-6,8H2
InChIKeyHSWOGXDQNUIHGE-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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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675
1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116582084
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[4-(3-fluorophenyl)-3-pyridinyl]acetamide
CID 99818724
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 114984040
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone (CID 114984021) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone is O=C(CC1OCCc2ccccc21)c1cncc(F)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone?
The InChIKey is HSWOGXDQNUIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-13-7-12(9-18-10-13)15(19)8-16-14-4-2-1-3-11(14)5-6-20-16/h1-4,7,9-10,16H,5-6,8H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-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-3-pyridinyl)ethanone is sourced from PubChem (CID 114984021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).