1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one

C17H17NO — CID 105112292

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)CC1Cc2ccccc21
InChIInChI=1S/C17H17NO/c19-16(6-5-13-7-9-18-10-8-13)12-15-11-14-3-1-2-4-17(14)15/h1-4,7-10,15H,5-6,11-12H2
InChIKeyISGSBQTYOMPFNR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.31
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one (PubChem CID 105112292) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
PubChem CID105112292
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)CC1Cc2ccccc21
InChIInChI=1S/C17H17NO/c19-16(6-5-13-7-9-18-10-8-13)12-15-11-14-3-1-2-4-17(14)15/h1-4,7-10,15H,5-6,11-12H2
InChIKeyISGSBQTYOMPFNR-UHFFFAOYSA-N
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105112285
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
CID 66417796
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
CID 105112362
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 97149134
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051
1-(3,4-dihydro-2H-chromen-4-yl)-4-phenylbutan-2-one
CID 104769764
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one (CID 105112292) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one is O=C(CCc1ccncc1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one?
The InChIKey is ISGSBQTYOMPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-16(6-5-13-7-9-18-10-8-13)12-15-11-14-3-1-2-4-17(14)15/h1-4,7-10,15H,5-6,11-12H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one has a molecular weight of 251.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105112292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).