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

C24H30BrFN2O4 — CID 16734987

IUPAC5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCCF)CC2
InChIInChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)
InChIKeyRVFWCFRZVLIRPT-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.38
Rot. Bonds11

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

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide (PubChem CID 16734987) has the molecular formula C24H30BrFN2O4 and a molecular weight of 509.42 g/mol. Its IUPAC name is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide
PubChem CID16734987
Molecular FormulaC24H30BrFN2O4
Molecular Weight509.42 g/mol
Exact Mass508.14
IUPAC Name5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCCF)CC2
InChIInChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)
InChIKeyRVFWCFRZVLIRPT-UHFFFAOYSA-N
XLogP4.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)benzamide?
The IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide (CID 16734987) is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCCF)CC2.
What is the InChIKey of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide?
The InChIKey is RVFWCFRZVLIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29).
What are the key properties of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide?
5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-fluoroethoxy)benzamide has a molecular weight of 509.42 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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)benzamide is sourced from PubChem (CID 16734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).