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

C25H27FN2O4 — CID 46144394

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

N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide (PubChem CID 46144394) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide
• PubChem CID: 46144394
• Molecular Formula: C25H27FN2O4
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.20
• IUPAC Name: N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccco1)N(Cc1ccccc1F)CC2
• InChI: InChI=1S/C25H27FN2O4/c1-16(27-25(29)21-9-6-12-32-21)24-19-14-23(31-3)22(30-2)13-17(19)10-11-28(24)15-18-7-4-5-8-20(18)26/h4-9,12-14,16,24H,10-11,15H2,1-3H3,(H,27,29)
• InChIKey: XBLABJGQUIPOAR-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide (CID 46144394) is N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide is COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccco1)N(Cc1ccccc1F)CC2.

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

The InChIKey is XBLABJGQUIPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16(27-25(29)21-9-6-12-32-21)24-19-14-23(31-3)22(30-2)13-17(19)10-11-28(24)15-18-7-4-5-8-20(18)26/h4-9,12-14,16,24H,10-11,15H2,1-3H3,(H,27,29).

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

N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 46144394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).