1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C30H33FN4O3S — CID 98185055

About 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 98185055) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• PubChem CID: 98185055
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• SMILES: C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccc(F)cc3)N(C(=O)CC)CC4)n2)CC1
• InChI: InChI=1S/C30H33FN4O3S/c1-3-12-33-14-16-34(17-15-33)30(37)26-20-39-27(32-26)19-38-24-10-7-21-11-13-35(28(36)4-2)29(25(21)18-24)22-5-8-23(31)9-6-22/h3,5-10,18,20,29H,1,4,11-17,19H2,2H3/t29-/m0/s1
• InChIKey: WFGLYWCPWYYTNL-LJAQVGFWSA-N
• XLogP: 4.69
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 98185055) is 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

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

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccc(F)cc3)N(C(=O)CC)CC4)n2)CC1.

What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The InChIKey is WFGLYWCPWYYTNL-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c1-3-12-33-14-16-34(17-15-33)30(37)26-20-39-27(32-26)19-38-24-10-7-21-11-13-35(28(36)4-2)29(25(21)18-24)22-5-8-23(31)9-6-22/h3,5-10,18,20,29H,1,4,11-17,19H2,2H3/t29-/m0/s1.

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

1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 548.68 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 98185055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).