1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone

C17H17NO2 — CID 97142947

IUPAC1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C[C@H]2COc3ccccc3C2)nc1
InChIInChI=1S/C17H17NO2/c1-12(19)15-6-7-16(18-10-15)9-13-8-14-4-2-3-5-17(14)20-11-13/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyOURXTYXLJWWJOP-ZDUSSCGKSA-N
MW267.33 g/mol
LogP3.08
Rot. Bonds3

About 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone

1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone (PubChem CID 97142947) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone
PubChem CID97142947
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C[C@H]2COc3ccccc3C2)nc1
InChIInChI=1S/C17H17NO2/c1-12(19)15-6-7-16(18-10-15)9-13-8-14-4-2-3-5-17(14)20-11-13/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyOURXTYXLJWWJOP-ZDUSSCGKSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylpyrazin-2-amine
CID 97124629
[6-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 97192015
[6-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 97192014
3-(3,4-dihydro-2H-chromen-3-ylmethyl)-2,5-dimethylpyrazine
CID 72868078
2-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxypyridine
CID 97130017
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
3-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridine
CID 72893239
3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
CID 91592911
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 35422359
5-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyridin-2-amine
CID 97146960
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 97284274
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 51278188

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone (CID 97142947) is 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone is CC(=O)c1ccc(C[C@H]2COc3ccccc3C2)nc1.
What is the InChIKey of 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone?
The InChIKey is OURXTYXLJWWJOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(19)15-6-7-16(18-10-15)9-13-8-14-4-2-3-5-17(14)20-11-13/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone?
1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone has a molecular weight of 267.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 97142947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).