N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

C39H44F2N2O2 — CID 56986292

IUPACN-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1F)CCN(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)C2C
InChIInChI=1S/C39H44F2N2O2/c1-29-35-28-37(45-2)36(41)27-31(35)21-26-43(29)25-10-23-39(32-11-5-3-6-12-32,33-13-7-4-8-14-33)22-9-24-42-38(44)20-17-30-15-18-34(40)19-16-30/h3-8,11-16,18-19,27-29H,9-10,17,20-26H2,1-2H3,(H,42,44)
InChIKeyPKWZKUUWBYANBG-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.19
Rot. Bonds14

About N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (PubChem CID 56986292) has the molecular formula C39H44F2N2O2 and a molecular weight of 610.79 g/mol. Its IUPAC name is N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
PubChem CID56986292
Molecular FormulaC39H44F2N2O2
Molecular Weight610.79 g/mol
Exact Mass610.34
IUPAC NameN-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1F)CCN(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)C2C
InChIInChI=1S/C39H44F2N2O2/c1-29-35-28-37(45-2)36(41)27-31(35)21-26-43(29)25-10-23-39(32-11-5-3-6-12-32,33-13-7-4-8-14-33)22-9-24-42-38(44)20-17-30-15-18-34(40)19-16-30/h3-8,11-16,18-19,27-29H,9-10,17,20-26H2,1-2H3,(H,42,44)
InChIKeyPKWZKUUWBYANBG-UHFFFAOYSA-N
XLogP8.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (CID 56986292) is N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is COc1cc2c(cc1F)CCN(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)C2C.
What is the InChIKey of N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is PKWZKUUWBYANBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N2O2/c1-29-35-28-37(45-2)36(41)27-31(35)21-26-43(29)25-10-23-39(32-11-5-3-6-12-32,33-13-7-4-8-14-33)22-9-24-42-38(44)20-17-30-15-18-34(40)19-16-30/h3-8,11-16,18-19,27-29H,9-10,17,20-26H2,1-2H3,(H,42,44).
What are the key properties of N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 610.79 g/mol, XLogP of 8.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 56986292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).