1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

C30H38FN3O3 — CID 92987873

About 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (PubChem CID 92987873) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• PubChem CID: 92987873
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• SMILES: C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)CC1
• InChI: InChI=1S/C30H38FN3O3/c1-5-13-32-15-17-33(18-16-32)30(36)22(4)37-26-11-8-23-12-14-34(28(35)19-21(2)3)29(27(23)20-26)24-6-9-25(31)10-7-24/h5-11,20-22,29H,1,12-19H2,2-4H3/t22-,29+/m1/s1
• InChIKey: PDQDSDOJJRKDBJ-MNNSJKJDSA-N
• XLogP: 4.44
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (CID 92987873) is 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)CC1.

What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The InChIKey is PDQDSDOJJRKDBJ-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-5-13-32-15-17-33(18-16-32)30(36)22(4)37-26-11-8-23-12-14-34(28(35)19-21(2)3)29(27(23)20-26)24-6-9-25(31)10-7-24/h5-11,20-22,29H,1,12-19H2,2-4H3/t22-,29+/m1/s1.

What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one has a molecular weight of 507.65 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 92987873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).