4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

C31H33F3N6O3S — CID 156797453

About 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (PubChem CID 156797453) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
• PubChem CID: 156797453
• Molecular Formula: C31H33F3N6O3S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.23
• IUPAC Name: 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
• SMILES: C=CC(O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
• InChI: InChI=1S/C31H33F3N6O3S/c1-5-23(41)38-11-18(3)39(12-17(38)2)28-21-9-22(31(32,33)34)24(20-8-6-7-19-10-35-37(4)25(19)20)27-26(21)40(29(42)36-28)13-30(16-44-27)14-43-15-30/h5-10,17-18,23,41H,1,11-16H2,2-4H3/t17-,18+,23?/m1/s1
• InChIKey: UBVAMQUHZOQSJZ-BATLZEKGSA-N
• XLogP: 4.49
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The IUPAC name of 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (CID 156797453) is 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The canonical SMILES for 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is C=CC(O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C.

What is the InChIKey of 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The InChIKey is UBVAMQUHZOQSJZ-BATLZEKGSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-5-23(41)38-11-18(3)39(12-17(38)2)28-21-9-22(31(32,33)34)24(20-8-6-7-19-10-35-37(4)25(19)20)27-26(21)40(29(42)36-28)13-30(16-44-27)14-43-15-30/h5-10,17-18,23,41H,1,11-16H2,2-4H3/t17-,18+,23?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one has a molecular weight of 626.71 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]-8-(1-methylindazol-7-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 156797453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).