(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

C32H33FN2O3 — CID 92987805

About (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide

(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (PubChem CID 92987805) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
• PubChem CID: 92987805
• Molecular Formula: C32H33FN2O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccco1
• InChI: InChI=1S/C32H33FN2O3/c1-3-30(32(36)34(2)22-27-13-9-19-37-27)38-26-16-15-23-17-18-35(21-25-12-7-8-14-29(25)33)31(28(23)20-26)24-10-5-4-6-11-24/h4-16,19-20,30-31H,3,17-18,21-22H2,1-2H3/t30-,31+/m0/s1
• InChIKey: JTRWYHLIOZQWIU-IOWSJCHKSA-N
• XLogP: 6.38
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The IUPAC name of (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide (CID 92987805) is (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The canonical SMILES for (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccco1.

What is the InChIKey of (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

The InChIKey is JTRWYHLIOZQWIU-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-3-30(32(36)34(2)22-27-13-9-19-37-27)38-26-16-15-23-17-18-35(21-25-12-7-8-14-29(25)33)31(28(23)20-26)24-10-5-4-6-11-24/h4-16,19-20,30-31H,3,17-18,21-22H2,1-2H3/t30-,31+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide?

(2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide has a molecular weight of 512.63 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 92987805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).