1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one

C18H24FNO — CID 102727225

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H24FNO/c19-16-9-7-14(8-10-16)12-17(21)13-20-11-3-5-15-4-1-2-6-18(15)20/h7-10,15,18H,1-6,11-13H2/t15-,18-/m1/s1
InChIKeyGBIPUBAVSUMURO-CRAIPNDOSA-N
MW289.39 g/mol
LogP3.59
Rot. Bonds4

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 102727225) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
PubChem CID102727225
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(F)cc1)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H24FNO/c19-16-9-7-14(8-10-16)12-17(21)13-20-11-3-5-15-4-1-2-6-18(15)20/h7-10,15,18H,1-6,11-13H2/t15-,18-/m1/s1
InChIKeyGBIPUBAVSUMURO-CRAIPNDOSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196929
1-(4-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-2-one
CID 62052910
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-fluorophenyl)propan-2-one
CID 82749677
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
CID 102727093
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507157
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 23036208
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one (CID 102727225) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one is O=C(Cc1ccc(F)cc1)CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is GBIPUBAVSUMURO-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H24FNO/c19-16-9-7-14(8-10-16)12-17(21)13-20-11-3-5-15-4-1-2-6-18(15)20/h7-10,15,18H,1-6,11-13H2/t15-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 289.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 102727225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).