4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one

C15H13BrFNO — CID 141019428

IUPAC4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
SMILESCC1=CC(c2ccc(F)c(Br)c2)C2=C(CCC2=O)N1
InChIInChI=1S/C15H13BrFNO/c1-8-6-10(9-2-3-12(17)11(16)7-9)15-13(18-8)4-5-14(15)19/h2-3,6-7,10,18H,4-5H2,1H3
InChIKeyNCBWUULVSSZSBE-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.80
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one

4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one (PubChem CID 141019428) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
PubChem CID141019428
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
SMILESCC1=CC(c2ccc(F)c(Br)c2)C2=C(CCC2=O)N1
InChIInChI=1S/C15H13BrFNO/c1-8-6-10(9-2-3-12(17)11(16)7-9)15-13(18-8)4-5-14(15)19/h2-3,6-7,10,18H,4-5H2,1H3
InChIKeyNCBWUULVSSZSBE-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 18187108
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 3244116
(4R)-2,4-dimethyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
CID 59039057
8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10114142
2-methyl-4-(4-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 141343816
4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10109250
(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135914091
9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18000955
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690467
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
CID 18000986
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one (CID 141019428) is 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one is CC1=CC(c2ccc(F)c(Br)c2)C2=C(CCC2=O)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one?
The InChIKey is NCBWUULVSSZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-8-6-10(9-2-3-12(17)11(16)7-9)15-13(18-8)4-5-14(15)19/h2-3,6-7,10,18H,4-5H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one?
4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one has a molecular weight of 322.18 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one is sourced from PubChem (CID 141019428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).