methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate

C30H32FNO3 — CID 129312468

About methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate (PubChem CID 129312468) has the molecular formula C30H32FNO3 and a molecular weight of 473.59 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate
• PubChem CID: 129312468
• Molecular Formula: C30H32FNO3
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.24
• IUPAC Name: methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(C)c([C@@H]2c3ccc(O)cc3C[C@@H](C)N2c2ccc(C(C)C)cc2)c(F)c1
• InChI: InChI=1S/C30H32FNO3/c1-18(2)22-7-9-24(10-8-22)32-20(4)15-23-17-25(33)11-12-26(23)30(32)29-19(3)14-21(16-27(29)31)6-13-28(34)35-5/h6-14,16-18,20,30,33H,15H2,1-5H3/b13-6+/t20-,30+/m1/s1
• InChIKey: OWLCUCMLSFMRRQ-LGWCKBNISA-N
• XLogP: 6.69
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate (CID 129312468) is methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C)c([C@@H]2c3ccc(O)cc3C[C@@H](C)N2c2ccc(C(C)C)cc2)c(F)c1.

What is the InChIKey of methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate?

The InChIKey is OWLCUCMLSFMRRQ-LGWCKBNISA-N. The full InChI is InChI=1S/C30H32FNO3/c1-18(2)22-7-9-24(10-8-22)32-20(4)15-23-17-25(33)11-12-26(23)30(32)29-19(3)14-21(16-27(29)31)6-13-28(34)35-5/h6-14,16-18,20,30,33H,15H2,1-5H3/b13-6+/t20-,30+/m1/s1.

What are the key properties of methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate?

methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate has a molecular weight of 473.59 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate is sourced from PubChem (CID 129312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).