cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone

C23H27FN2OS — CID 168898240

IUPACcyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCC(NSc1ccc2c(c1)C(C)(C)CN(C(=O)C1CC1)C2)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2OS/c1-15(16-6-9-19(24)10-7-16)25-28-20-11-8-18-13-26(22(27)17-4-5-17)14-23(2,3)21(18)12-20/h6-12,15,17,25H,4-5,13-14H2,1-3H3
InChIKeyUWKQAWYNKYTSLR-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.21
Rot. Bonds5

About cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone

cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone (PubChem CID 168898240) has the molecular formula C23H27FN2OS and a molecular weight of 398.55 g/mol. Its IUPAC name is cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone
PubChem CID168898240
Molecular FormulaC23H27FN2OS
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC Namecyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCC(NSc1ccc2c(c1)C(C)(C)CN(C(=O)C1CC1)C2)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2OS/c1-15(16-6-9-19(24)10-7-16)25-28-20-11-8-18-13-26(22(27)17-4-5-17)14-23(2,3)21(18)12-20/h6-12,15,17,25H,4-5,13-14H2,1-3H3
InChIKeyUWKQAWYNKYTSLR-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003832
cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
CID 110635847
ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168898169
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949
1-(4-fluorophenyl)-N-methylsulfanylethanamine
CID 155699559
2-[1-(4-fluorophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103244298
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349596
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 81350122
N-[1-(4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694434
cyclopropyl-[(3S,4R)-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]methanone
CID 96513320

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone?
The IUPAC name of cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone (CID 168898240) is cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone is CC(NSc1ccc2c(c1)C(C)(C)CN(C(=O)C1CC1)C2)c1ccc(F)cc1.
What is the InChIKey of cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone?
The InChIKey is UWKQAWYNKYTSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2OS/c1-15(16-6-9-19(24)10-7-16)25-28-20-11-8-18-13-26(22(27)17-4-5-17)14-23(2,3)21(18)12-20/h6-12,15,17,25H,4-5,13-14H2,1-3H3.
What are the key properties of cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone?
cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone has a molecular weight of 398.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 168898240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).