2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide

C28H30ClFN2O3 — CID 24717875

About 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide

2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide (PubChem CID 24717875) has the molecular formula C28H30ClFN2O3 and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
• PubChem CID: 24717875
• Molecular Formula: C28H30ClFN2O3
• Molecular Weight: 497.01 g/mol
• Exact Mass: 496.19
• IUPAC Name: 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
• SMILES: CCC(NC(=O)c1ccccc1Cl)C1c2cc(OC)c(OC)cc2CCN1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H30ClFN2O3/c1-4-24(31-28(33)21-7-5-6-8-23(21)29)27-22-16-26(35-3)25(34-2)15-19(22)13-14-32(27)17-18-9-11-20(30)12-10-18/h5-12,15-16,24,27H,4,13-14,17H2,1-3H3,(H,31,33)
• InChIKey: WMBGVAUCACXABH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide (CID 24717875) is 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide?

The canonical SMILES for 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide is CCC(NC(=O)c1ccccc1Cl)C1c2cc(OC)c(OC)cc2CCN1Cc1ccc(F)cc1.

What is the InChIKey of 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide?

The InChIKey is WMBGVAUCACXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3/c1-4-24(31-28(33)21-7-5-6-8-23(21)29)27-22-16-26(35-3)25(34-2)15-19(22)13-14-32(27)17-18-9-11-20(30)12-10-18/h5-12,15-16,24,27H,4,13-14,17H2,1-3H3,(H,31,33).

What are the key properties of 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide?

2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide has a molecular weight of 497.01 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide is sourced from PubChem (CID 24717875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).