1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

C32H36FN3O4 — CID 98185050

About 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 98185050) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
• PubChem CID: 98185050
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
• SMILES: C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3cccc(F)c3)N(C(=O)C(C)C)CC4)o2)CC1
• InChI: InChI=1S/C32H36FN3O4/c1-4-13-34-15-17-35(18-16-34)32(38)29-11-10-27(40-29)21-39-26-9-8-23-12-14-36(31(37)22(2)3)30(28(23)20-26)24-6-5-7-25(33)19-24/h4-11,19-20,22,30H,1,12-18,21H2,2-3H3/t30-/m1/s1
• InChIKey: FOFDZMKMUIUNME-SSEXGKCCSA-N
• XLogP: 5.07
• TPSA: 66.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (CID 98185050) is 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3cccc(F)c3)N(C(=O)C(C)C)CC4)o2)CC1.

What is the InChIKey of 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?

The InChIKey is FOFDZMKMUIUNME-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-4-13-34-15-17-35(18-16-34)32(38)29-11-10-27(40-29)21-39-26-9-8-23-12-14-36(31(37)22(2)3)30(28(23)20-26)24-6-5-7-25(33)19-24/h4-11,19-20,22,30H,1,12-18,21H2,2-3H3/t30-/m1/s1.

What are the key properties of 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?

1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 545.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 98185050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).