2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C23H27FN2O5 — CID 92687603

About 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 92687603) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 92687603
• Molecular Formula: C23H27FN2O5
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.19
• IUPAC Name: 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: CCOc1cc2c(cc1OCC)[C@H](CC(=O)O)N(C(=O)Nc1ccc(C)c(F)c1)CC2
• InChI: InChI=1S/C23H27FN2O5/c1-4-30-20-10-15-8-9-26(23(29)25-16-7-6-14(3)18(24)11-16)19(13-22(27)28)17(15)12-21(20)31-5-2/h6-7,10-12,19H,4-5,8-9,13H2,1-3H3,(H,25,29)(H,27,28)/t19-/m0/s1
• InChIKey: QGFKDQMLPQTJQS-IBGZPJMESA-N
• XLogP: 4.54
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 92687603) is 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CCOc1cc2c(cc1OCC)[C@H](CC(=O)O)N(C(=O)Nc1ccc(C)c(F)c1)CC2.

What is the InChIKey of 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is QGFKDQMLPQTJQS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-4-30-20-10-15-8-9-26(23(29)25-16-7-6-14(3)18(24)11-16)19(13-22(27)28)17(15)12-21(20)31-5-2/h6-7,10-12,19H,4-5,8-9,13H2,1-3H3,(H,25,29)(H,27,28)/t19-/m0/s1.

What are the key properties of 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 430.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-6,7-diethoxy-2-[(3-fluoro-4-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 92687603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).