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

C27H29FN2O3 — CID 93149505

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

N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide (PubChem CID 93149505) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
• PubChem CID: 93149505
• Molecular Formula: C27H29FN2O3
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.22
• IUPAC Name: N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
• SMILES: COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)N(Cc1ccccc1F)CC2
• InChI: InChI=1S/C27H29FN2O3/c1-18(29-27(31)19-9-5-4-6-10-19)26-22-16-25(33-3)24(32-2)15-20(22)13-14-30(26)17-21-11-7-8-12-23(21)28/h4-12,15-16,18,26H,13-14,17H2,1-3H3,(H,29,31)/t18-,26+/m1/s1
• InChIKey: AZVFSRPVAAXRCW-DWXRJYCRSA-N
• XLogP: 4.76
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide (CID 93149505) is N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide is COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)N(Cc1ccccc1F)CC2.

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

The InChIKey is AZVFSRPVAAXRCW-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-18(29-27(31)19-9-5-4-6-10-19)26-22-16-25(33-3)24(32-2)15-20(22)13-14-30(26)17-21-11-7-8-12-23(21)28/h4-12,15-16,18,26H,13-14,17H2,1-3H3,(H,29,31)/t18-,26+/m1/s1.

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

N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide has a molecular weight of 448.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide is sourced from PubChem (CID 93149505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).