6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one

C23H26FNO — CID 163890575

IUPAC6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
SMILESCC(C)CC(C)(CC#CC1CC1)C(=O)Cc1cnc2c(F)cccc2c1
InChIInChI=1S/C23H26FNO/c1-16(2)14-23(3,11-5-6-17-9-10-17)21(26)13-18-12-19-7-4-8-20(24)22(19)25-15-18/h4,7-8,12,15-17H,9-11,13-14H2,1-3H3
InChIKeyBXHFTSHSODZMRU-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.34
Rot. Bonds6

About 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one

6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one (PubChem CID 163890575) has the molecular formula C23H26FNO and a molecular weight of 351.47 g/mol. Its IUPAC name is 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one.

Molecular Properties

Compound Name6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
PubChem CID163890575
Molecular FormulaC23H26FNO
Molecular Weight351.47 g/mol
Exact Mass351.20
IUPAC Name6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
SMILESCC(C)CC(C)(CC#CC1CC1)C(=O)Cc1cnc2c(F)cccc2c1
InChIInChI=1S/C23H26FNO/c1-16(2)14-23(3,11-5-6-17-9-10-17)21(26)13-18-12-19-7-4-8-20(24)22(19)25-15-18/h4,7-8,12,15-17H,9-11,13-14H2,1-3H3
InChIKeyBXHFTSHSODZMRU-UHFFFAOYSA-N
XLogP5.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one
CID 163552936
[(6-cyclopropyl-1,1,1-trifluoro-3-methylhex-5-yn-3-yl)amino]-(8-fluoroquinolin-3-yl)methanol
CID 166682810
N-[5-cyclopropyl-2-methyl-2-(2,2,2-trifluoroethyl)pent-4-ynyl]-8-fluoroquinolin-3-amine
CID 151289751
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
8-fluoroquinoline-3-carboxylic acid;hydrate
CID 90668422
N-(1-cyclohexyloxy-4-fluoro-2-methylbutan-2-yl)-8-fluoroquinoline-3-carboxamide
CID 166883410
2-(4-ethylcyclohexyl)-1-[(8-fluoroquinolin-3-yl)methylamino]propan-2-ol
CID 166350955
(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
CID 163875128
N-(8-fluoro-2-methylquinolin-3-yl)-2-[(3-fluorophenyl)methyl]-2,4-dimethylpentanamide
CID 147176435
2-(cyclobutyloxymethyl)-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-2-methylbutanamide
CID 138478424
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
2-[(8-fluoroquinoline-3-carbonyl)amino]propanoic acid
CID 110489629

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The IUPAC name of 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one (CID 163890575) is 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one.
What is the SMILES notation for 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The canonical SMILES for 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one is CC(C)CC(C)(CC#CC1CC1)C(=O)Cc1cnc2c(F)cccc2c1.
What is the InChIKey of 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
The InChIKey is BXHFTSHSODZMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO/c1-16(2)14-23(3,11-5-6-17-9-10-17)21(26)13-18-12-19-7-4-8-20(24)22(19)25-15-18/h4,7-8,12,15-17H,9-11,13-14H2,1-3H3.
What are the key properties of 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one?
6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one has a molecular weight of 351.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-(8-fluoroquinolin-3-yl)-3-methyl-3-(2-methylpropyl)hex-5-yn-2-one is sourced from PubChem (CID 163890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).