1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one

C21H21F2NO — CID 163649057

IUPAC1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one
SMILESCCC(=O)CC1C=C(F)c2ncc(-c3ccc(F)c(C)c3)cc2CC1
InChIInChI=1S/C21H21F2NO/c1-3-18(25)9-14-4-5-16-11-17(12-24-21(16)20(23)10-14)15-6-7-19(22)13(2)8-15/h6-8,10-12,14H,3-5,9H2,1-2H3
InChIKeyIKRILWAFPVZJJN-UHFFFAOYSA-N
MW341.40 g/mol
LogP5.44
Rot. Bonds4

About 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one

1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one (PubChem CID 163649057) has the molecular formula C21H21F2NO and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one.

Molecular Properties

Compound Name1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one
PubChem CID163649057
Molecular FormulaC21H21F2NO
Molecular Weight341.40 g/mol
Exact Mass341.16
IUPAC Name1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one
SMILESCCC(=O)CC1C=C(F)c2ncc(-c3ccc(F)c(C)c3)cc2CC1
InChIInChI=1S/C21H21F2NO/c1-3-18(25)9-14-4-5-16-11-17(12-24-21(16)20(23)10-14)15-6-7-19(22)13(2)8-15/h6-8,10-12,14H,3-5,9H2,1-2H3
InChIKeyIKRILWAFPVZJJN-UHFFFAOYSA-N
XLogP5.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one with MolForge

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Related Compounds

6-(4-fluoro-3-methylphenyl)-1-(2-oxobutyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 134493783
1-cyclopropyl-2-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155386064
2-ethyl-2-[6-(4-fluoro-3-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]butanamide
CID 146290617
(2S)-2-cyclopropyl-2-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanol
CID 155389233
2-chloro-5-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53222875
1-cyclopropyl-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]ethanone
CID 166200587
[1-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]-2-oxobutyl] 2,2,2-trifluoroacetate
CID 155386153
[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]carbamic acid
CID 141420559
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
2-[2-(4-fluoro-3-methylphenyl)-4-(2-methylcyclohexyl)-1,3-diazet-1-ium-1-yl]acetic acid
CID 123141127
ethyl 2-[3-(4-fluoro-3-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 118871578
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882769

Frequently Asked Questions

What is the IUPAC name of 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one?
The IUPAC name of 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one (CID 163649057) is 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one.
What is the SMILES notation for 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one?
The canonical SMILES for 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one is CCC(=O)CC1C=C(F)c2ncc(-c3ccc(F)c(C)c3)cc2CC1.
What is the InChIKey of 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one?
The InChIKey is IKRILWAFPVZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO/c1-3-18(25)9-14-4-5-16-11-17(12-24-21(16)20(23)10-14)15-6-7-19(22)13(2)8-15/h6-8,10-12,14H,3-5,9H2,1-2H3.
What are the key properties of 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one?
1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one has a molecular weight of 341.40 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-fluoro-3-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-cyclohepta[b]pyridin-7-yl]butan-2-one is sourced from PubChem (CID 163649057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).