4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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

C32H29F4N5O3S — CID 156520449

About 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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 156520449) has the molecular formula C32H29F4N5O3S and a molecular weight of 639.68 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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: 156520449
• Molecular Formula: C32H29F4N5O3S
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.19
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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(-c5ccc(F)c6ccncc56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
• InChI: InChI=1S/C32H29F4N5O3S/c1-4-25(42)39-11-18(3)40(12-17(39)2)29-21-9-23(32(34,35)36)26(20-5-6-24(33)19-7-8-37-10-22(19)20)28-27(21)41(30(43)38-29)13-31(16-45-28)14-44-15-31/h4-10,17-18H,1,11-16H2,2-3H3/t17-,18+/m1/s1
• InChIKey: UQCDFAQBUJHMAR-MSOLQXFVSA-N
• XLogP: 5.50
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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 156520449) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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(-c5ccc(F)c6ccncc56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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 UQCDFAQBUJHMAR-MSOLQXFVSA-N. The full InChI is InChI=1S/C32H29F4N5O3S/c1-4-25(42)39-11-18(3)40(12-17(39)2)29-21-9-23(32(34,35)36)26(20-5-6-24(33)19-7-8-37-10-22(19)20)28-27(21)41(30(43)38-29)13-31(16-45-28)14-44-15-31/h4-10,17-18H,1,11-16H2,2-3H3/t17-,18+/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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 639.68 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-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 156520449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).