3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one

C25H26FN3O2 — CID 163601800

IUPAC3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one
SMILESCOc1cccc(CC(=O)C(C)N2CC3C(C2)C3Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C25H26FN3O2/c1-15(24(30)11-16-4-3-5-18(10-16)31-2)29-13-20-21(14-29)25(20)28-23-8-9-27-22-7-6-17(26)12-19(22)23/h3-10,12,15,20-21,25H,11,13-14H2,1-2H3,(H,27,28)
InChIKeyGYGZLEYEJSESCX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.92
Rot. Bonds7

About 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one

3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one (PubChem CID 163601800) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one
PubChem CID163601800
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one
SMILESCOc1cccc(CC(=O)C(C)N2CC3C(C2)C3Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C25H26FN3O2/c1-15(24(30)11-16-4-3-5-18(10-16)31-2)29-13-20-21(14-29)25(20)28-23-8-9-27-22-7-6-17(26)12-19(22)23/h3-10,12,15,20-21,25H,11,13-14H2,1-2H3,(H,27,28)
InChIKeyGYGZLEYEJSESCX-UHFFFAOYSA-N
XLogP3.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one with MolForge

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Related Compounds

2-[5-[(6-fluoroquinolin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanoic acid
CID 152583849
1-(4-chlorophenyl)-3-[6-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-one;N-[(4-chlorophenyl)methyl]-6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptane-2-carboxamide;2-(4-fluorophenyl)-1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]ethanone;1-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one;1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-3-phenylpropan-1-one
CID 163862761
2-[4-(3-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 157063401
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
CID 125164841
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
1-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 75515083
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97140785
N-[(4-fluorophenyl)methyl]-6-methoxyquinolin-4-amine
CID 166633819
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl N-[3-(6-fluoroquinolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 153288878
1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 43161531

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one?
The IUPAC name of 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one (CID 163601800) is 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one.
What is the SMILES notation for 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one?
The canonical SMILES for 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one is COc1cccc(CC(=O)C(C)N2CC3C(C2)C3Nc2ccnc3ccc(F)cc23)c1.
What is the InChIKey of 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one?
The InChIKey is GYGZLEYEJSESCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15(24(30)11-16-4-3-5-18(10-16)31-2)29-13-20-21(14-29)25(20)28-23-8-9-27-22-7-6-17(26)12-19(22)23/h3-10,12,15,20-21,25H,11,13-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one?
3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one has a molecular weight of 419.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(3-methoxyphenyl)butan-2-one is sourced from PubChem (CID 163601800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).