methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C35H30FNO4 — CID 121354456

About methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 121354456) has the molecular formula C35H30FNO4 and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 121354456
• Molecular Formula: C35H30FNO4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.22
• IUPAC Name: methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c(ccc(C)c2OCC#Cc2ccc(F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H30FNO4/c1-24-15-18-28-23-37(34(38)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27)31(35(39)40-2)22-30(28)33(24)41-21-9-10-25-16-19-29(36)20-17-25/h3-8,11-20,31-32H,21-23H2,1-2H3/t31-/m0/s1
• InChIKey: GBAORRBBOKYUHV-HKBQPEDESA-N
• XLogP: 5.82
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 121354456) is methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2c(ccc(C)c2OCC#Cc2ccc(F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is GBAORRBBOKYUHV-HKBQPEDESA-N. The full InChI is InChI=1S/C35H30FNO4/c1-24-15-18-28-23-37(34(38)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27)31(35(39)40-2)22-30(28)33(24)41-21-9-10-25-16-19-29(36)20-17-25/h3-8,11-20,31-32H,21-23H2,1-2H3/t31-/m0/s1.

What are the key properties of methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 121354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).