2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline

C18H19FN2O2S — CID 168966938

IUPAC2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILES[2H]CCSc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O2S/c1-3-24-17-10-16(8-12(2)18(17)21(22)23)20-7-6-13-9-15(19)5-4-14(13)11-20/h4-5,8-10H,3,6-7,11H2,1-2H3/i1D
InChIKeyFNFYCSLLDSENIR-MICDWDOJSA-N
MW347.43 g/mol
LogP4.72
Rot. Bonds5

About 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline

2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 168966938) has the molecular formula C18H19FN2O2S and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID168966938
Molecular FormulaC18H19FN2O2S
Molecular Weight347.43 g/mol
Exact Mass347.12
IUPAC Name2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILES[2H]CCSc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O2S/c1-3-24-17-10-16(8-12(2)18(17)21(22)23)20-7-6-13-9-15(19)5-4-14(13)11-20/h4-5,8-10H,3,6-7,11H2,1-2H3/i1D
InChIKeyFNFYCSLLDSENIR-MICDWDOJSA-N
XLogP4.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
CID 168966964
1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane
CID 178085379
2-[3-(3,3-difluorocyclobutyl)-4-[(3,3-difluorocyclobutyl)methyl]-5-methylphenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 176712220
CID 176950572
CID 176950572
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422402
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline (CID 168966938) is 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline is [2H]CCSc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is FNFYCSLLDSENIR-MICDWDOJSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-3-24-17-10-16(8-12(2)18(17)21(22)23)20-7-6-13-9-15(19)5-4-14(13)11-20/h4-5,8-10H,3,6-7,11H2,1-2H3/i1D.
What are the key properties of 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline?
2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 347.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).