N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C30H33FN2O4 — CID 10864072

About N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 10864072) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 10864072
• Molecular Formula: C30H33FN2O4
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1F
• InChI: InChI=1S/C30H33FN2O4/c1-35-27-11-8-19(14-24(27)31)15-26-23-17-29(37-3)28(36-2)16-21(23)12-13-33(26)18-30(34)32-25-10-9-20-6-4-5-7-22(20)25/h4-8,11,14,16-17,25-26H,9-10,12-13,15,18H2,1-3H3,(H,32,34)
• InChIKey: WRMUZKBAXLSEAP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 10864072) is N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1F.

What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is WRMUZKBAXLSEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-35-27-11-8-19(14-24(27)31)15-26-23-17-29(37-3)28(36-2)16-21(23)12-13-33(26)18-30(34)32-25-10-9-20-6-4-5-7-22(20)25/h4-8,11,14,16-17,25-26H,9-10,12-13,15,18H2,1-3H3,(H,32,34).

What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 504.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 10864072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).