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

C29H31FN4O3S — CID 98185058

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

1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 98185058) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 98185058
• Molecular Formula: C29H31FN4O3S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3cccc(F)c3)N(C(C)=O)CC4)n2)CC1
• InChI: InChI=1S/C29H31FN4O3S/c1-3-10-32-12-14-33(15-13-32)29(36)26-19-38-27(31-26)18-37-24-8-7-21-9-11-34(20(2)35)28(25(21)17-24)22-5-4-6-23(30)16-22/h3-8,16-17,19,28H,1,9-15,18H2,2H3/t28-/m0/s1
• InChIKey: XQJKXCLHTRVZNO-NDEPHWFRSA-N
• XLogP: 4.30
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.30
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-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 98185058) is 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

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

The canonical SMILES for 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3cccc(F)c3)N(C(C)=O)CC4)n2)CC1.

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

The InChIKey is XQJKXCLHTRVZNO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-3-10-32-12-14-33(15-13-32)29(36)26-19-38-27(31-26)18-37-24-8-7-21-9-11-34(20(2)35)28(25(21)17-24)22-5-4-6-23(30)16-22/h3-8,16-17,19,28H,1,9-15,18H2,2H3/t28-/m0/s1.

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

1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 534.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 98185058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).