2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone

C15H17BrFNO — CID 65320678

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCCC2CCCC21
InChIInChI=1S/C15H17BrFNO/c16-11-6-7-12(13(17)9-11)15(19)18-8-2-4-10-3-1-5-14(10)18/h6-7,9-10,14H,1-5,8H2
InChIKeyRJRUUQXPPSVMKK-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.99
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone (PubChem CID 65320678) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
PubChem CID65320678
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCCC2CCCC21
InChIInChI=1S/C15H17BrFNO/c16-11-6-7-12(13(17)9-11)15(19)18-8-2-4-10-3-1-5-14(10)18/h6-7,9-10,14H,1-5,8H2
InChIKeyRJRUUQXPPSVMKK-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
(5-bromo-2-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 65309174
(4-bromo-2-fluorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018663
(2,4-difluorophenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 60978149
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
(2,4-difluorophenyl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 79539007
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-bromo-2-pyridinyl)methanone
CID 65320580
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone (CID 65320678) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone is O=C(c1ccc(Br)cc1F)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone?
The InChIKey is RJRUUQXPPSVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c16-11-6-7-12(13(17)9-11)15(19)18-8-2-4-10-3-1-5-14(10)18/h6-7,9-10,14H,1-5,8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone has a molecular weight of 326.21 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 65320678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).