3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone

C16H19BrFNO — CID 115678205

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCC2CCCCC21
InChIInChI=1S/C16H19BrFNO/c17-12-7-3-8-13(18)15(12)16(20)19-10-4-6-11-5-1-2-9-14(11)19/h3,7-8,11,14H,1-2,4-6,9-10H2
InChIKeyGWTCOIAZROTQNB-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.38
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone (PubChem CID 115678205) has the molecular formula C16H19BrFNO and a molecular weight of 340.24 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
PubChem CID115678205
Molecular FormulaC16H19BrFNO
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCC2CCCCC21
InChIInChI=1S/C16H19BrFNO/c17-12-7-3-8-13(18)15(12)16(20)19-10-4-6-11-5-1-2-9-14(11)19/h3,7-8,11,14H,1-2,4-6,9-10H2
InChIKeyGWTCOIAZROTQNB-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone with MolForge

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Related Compounds

(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 114558491
(3-amino-2,6-difluorophenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 79758114
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
(2-cyclopentylpyrrolidin-1-yl)-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660514
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62659921
(2-bromo-6-fluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115679088
(2,6-difluorophenyl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 79539009
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
CID 58210834

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone (CID 115678205) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Br)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone?
The InChIKey is GWTCOIAZROTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO/c17-12-7-3-8-13(18)15(12)16(20)19-10-4-6-11-5-1-2-9-14(11)19/h3,7-8,11,14H,1-2,4-6,9-10H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone has a molecular weight of 340.24 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone is sourced from PubChem (CID 115678205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).