5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide

C25H32BrFN2O5 — CID 16734985

IUPAC5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OCCF)CC2
InChIInChI=1S/C25H32BrFN2O5/c1-31-21-12-17-6-10-29(16-18(17)13-22(21)32-2)9-5-4-8-28-25(30)20-14-19(26)15-23(33-3)24(20)34-11-7-27/h12-15H,4-11,16H2,1-3H3,(H,28,30)
InChIKeyUCUNRRPIPHCZFN-UHFFFAOYSA-N
MW539.44 g/mol
LogP4.39
Rot. Bonds12

About 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide (PubChem CID 16734985) has the molecular formula C25H32BrFN2O5 and a molecular weight of 539.44 g/mol. Its IUPAC name is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide
PubChem CID16734985
Molecular FormulaC25H32BrFN2O5
Molecular Weight539.44 g/mol
Exact Mass538.15
IUPAC Name5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OCCF)CC2
InChIInChI=1S/C25H32BrFN2O5/c1-31-21-12-17-6-10-29(16-18(17)13-22(21)32-2)9-5-4-8-28-25(30)20-14-19(26)15-23(33-3)24(20)34-11-7-27/h12-15H,4-11,16H2,1-3H3,(H,28,30)
InChIKeyUCUNRRPIPHCZFN-UHFFFAOYSA-N
XLogP4.39
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide?
The IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide (CID 16734985) is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OCCF)CC2.
What is the InChIKey of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide?
The InChIKey is UCUNRRPIPHCZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrFN2O5/c1-31-21-12-17-6-10-29(16-18(17)13-22(21)32-2)9-5-4-8-28-25(30)20-14-19(26)15-23(33-3)24(20)34-11-7-27/h12-15H,4-11,16H2,1-3H3,(H,28,30).
What are the key properties of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide?
5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide has a molecular weight of 539.44 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 16734985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).