N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine

C33H39FN2O2S — CID 143871068

About N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine

N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine (PubChem CID 143871068) has the molecular formula C33H39FN2O2S and a molecular weight of 546.75 g/mol. Its IUPAC name is N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine.

Molecular Properties

• Compound Name: N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
• PubChem CID: 143871068
• Molecular Formula: C33H39FN2O2S
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.27
• IUPAC Name: N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
• SMILES: CC1C=CC=CC(S(=O)(NCCOc2ccc3c(c2)C(C2(c4cccc(F)c4)CCC2)NCC3)=C2CCC2)=C1
• InChI: InChI=1S/C33H39FN2O2S/c1-24-7-2-3-10-30(21-24)39(37,29-11-5-12-29)36-19-20-38-28-14-13-25-15-18-35-32(31(25)23-28)33(16-6-17-33)26-8-4-9-27(34)22-26/h2-4,7-10,13-14,21-24,32,35H,5-6,11-12,15-20H2,1H3,(H,36,37)
• InChIKey: GBPBTFXXLMVWPF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?

The IUPAC name of N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine (CID 143871068) is N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine.

What is the SMILES notation for N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?

The canonical SMILES for N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine is CC1C=CC=CC(S(=O)(NCCOc2ccc3c(c2)C(C2(c4cccc(F)c4)CCC2)NCC3)=C2CCC2)=C1.

What is the InChIKey of N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?

The InChIKey is GBPBTFXXLMVWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O2S/c1-24-7-2-3-10-30(21-24)39(37,29-11-5-12-29)36-19-20-38-28-14-13-25-15-18-35-32(31(25)23-28)33(16-6-17-33)26-8-4-9-27(34)22-26/h2-4,7-10,13-14,21-24,32,35H,5-6,11-12,15-20H2,1H3,(H,36,37).

What are the key properties of N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine?

N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine has a molecular weight of 546.75 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclobutylidene-(3-methylcyclohepta-1,4,6-trien-1-yl)-oxo-λ6-sulfanyl]-2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine is sourced from PubChem (CID 143871068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).