1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

C32H34FN3O5 — CID 167680985

About 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (PubChem CID 167680985) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• PubChem CID: 167680985
• Molecular Formula: C32H34FN3O5
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.25
• IUPAC Name: 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• SMILES: COc1cc(CCOc2cc3c(cc2OC)CCN(C(=O)CCc2cocn2)C3c2ccc(F)cc2C)ccc1N
• InChI: InChI=1S/C32H34FN3O5/c1-20-14-23(33)5-7-25(20)32-26-17-30(41-13-11-21-4-8-27(34)28(15-21)38-2)29(39-3)16-22(26)10-12-36(32)31(37)9-6-24-18-40-19-35-24/h4-5,7-8,14-19,32H,6,9-13,34H2,1-3H3
• InChIKey: FMNTUYVIZOGIFE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 100.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The IUPAC name of 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (CID 167680985) is 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The canonical SMILES for 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is COc1cc(CCOc2cc3c(cc2OC)CCN(C(=O)CCc2cocn2)C3c2ccc(F)cc2C)ccc1N.

What is the InChIKey of 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The InChIKey is FMNTUYVIZOGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-20-14-23(33)5-7-25(20)32-26-17-30(41-13-11-21-4-8-27(34)28(15-21)38-2)29(39-3)16-22(26)10-12-36(32)31(37)9-6-24-18-40-19-35-24/h4-5,7-8,14-19,32H,6,9-13,34H2,1-3H3.

What are the key properties of 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one has a molecular weight of 559.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 167680985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).