4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

C116H118F6N20O12S4 — CID 165076339

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (PubChem CID 165076339) has the molecular formula C116H118F6N20O12S4 and a molecular weight of 2226.60 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• PubChem CID: 165076339
• Molecular Formula: C116H118F6N20O12S4
• Molecular Weight: 2226.60 g/mol
• Exact Mass: 2224.80
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C)cc24)SCC2(COC2)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)CC1.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C)cc24)SCC2(COC2)C3)C[C@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)C[C@@H]1C
• InChI: InChI=1S/C31H34N6O3S.C29H29F3N4O3S.C29H30N6O3S.C27H25F3N4O3S/c1-6-24(38)37-19(3)12-35(13-20(37)4)29-23-10-18(2)25(22-9-7-8-21-11-32-34(5)26(21)22)28-27(23)36(30(39)33-29)14-31(17-41-28)15-40-16-31;1-5-22(37)34-9-17(4)35(10-16(34)3)27-19-6-15(2)23(24-20(31)7-18(30)8-21(24)32)26-25(19)36(28(38)33-27)11-29(14-40-26)12-39-13-29;1-4-22(36)33-8-10-34(11-9-33)27-21-12-18(2)23(20-7-5-6-19-13-30-32(3)24(19)20)26-25(21)35(28(37)31-27)14-29(17-39-26)15-38-16-29;1-3-20(35)32-4-6-33(7-5-32)25-17-8-15(2)21(22-18(29)9-16(28)10-19(22)30)24-23(17)34(26(36)31-25)11-27(14-38-24)12-37-13-27/h6-11,19-20H,1,12-17H2,2-5H3;5-8,16-17H,1,9-14H2,2-4H3;4-7,12-13H,1,8-11,14-17H2,2-3H3;3,8-10H,1,4-7,11-14H2,2H3/t19-,20+;16-,17+;;/m.1../s1
• InChIKey: UJECLTVVRRJJFV-KLUKGACRSA-N
• XLogP: 15.48
• TPSA: 306.32 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.60
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (CID 165076339) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C)cc24)SCC2(COC2)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)CC1.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C)cc24)SCC2(COC2)C3)C[C@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)C[C@@H]1C.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The InChIKey is UJECLTVVRRJJFV-KLUKGACRSA-N. The full InChI is InChI=1S/C31H34N6O3S.C29H29F3N4O3S.C29H30N6O3S.C27H25F3N4O3S/c1-6-24(38)37-19(3)12-35(13-20(37)4)29-23-10-18(2)25(22-9-7-8-21-11-32-34(5)26(21)22)28-27(23)36(30(39)33-29)14-31(17-41-28)15-40-16-31;1-5-22(37)34-9-17(4)35(10-16(34)3)27-19-6-15(2)23(24-20(31)7-18(30)8-21(24)32)26-25(19)36(28(38)33-27)11-29(14-40-26)12-39-13-29;1-4-22(36)33-8-10-34(11-9-33)27-21-12-18(2)23(20-7-5-6-19-13-30-32(3)24(19)20)26-25(21)35(28(37)31-27)14-29(17-39-26)15-38-16-29;1-3-20(35)32-4-6-33(7-5-32)25-17-8-15(2)21(22-18(29)9-16(28)10-19(22)30)24-23(17)34(26(36)31-25)11-27(14-38-24)12-37-13-27/h6-11,19-20H,1,12-17H2,2-5H3;5-8,16-17H,1,9-14H2,2-4H3;4-7,12-13H,1,8-11,14-17H2,2-3H3;3,8-10H,1,4-7,11-14H2,2H3/t19-,20+;16-,17+;;/m.1../s1.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one has a molecular weight of 2226.60 g/mol, XLogP of 15.48, 12 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one;7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-8-(2,4,6-trifluorophenyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 165076339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).