4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C88H96F2N18O9S3 — CID 165085586

About 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165085586) has the molecular formula C88H96F2N18O9S3 and a molecular weight of 1684.05 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165085586
• Molecular Formula: C88H96F2N18O9S3
• Molecular Weight: 1684.05 g/mol
• Exact Mass: 1682.67
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C)cc24)SCC3COC)CC1.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C)cc24)SCC3COC)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC3COC)C[C@H]1C
• InChI: InChI=1S/C30H33FN6O3S.C30H34N6O3S.C28H29FN6O3S/c1-7-24(38)35-12-18(4)36(13-17(35)3)29-21-10-16(2)25(20-8-9-23(31)22-11-32-34(5)26(20)22)28-27(21)37(30(39)33-29)19(14-40-6)15-41-28;1-7-24(37)34-13-19(4)35(14-18(34)3)29-23-11-17(2)25(22-10-8-9-20-12-31-33(5)26(20)22)28-27(23)36(30(38)32-29)21(15-39-6)16-40-28;1-5-22(36)33-8-10-34(11-9-33)27-19-12-16(2)23(18-6-7-21(29)20-13-30-32(3)24(18)20)26-25(19)35(28(37)31-27)17(14-38-4)15-39-26/h7-11,17-19H,1,12-15H2,2-6H3;7-12,18-19,21H,1,13-16H2,2-6H3;5-7,12-13,17H,1,8-11,14-15H2,2-4H3/t17-,18+,19?;18-,19+,21?;/m11./s1
• InChIKey: VVSUESRDJPBVAF-LYUVLWIFSA-N
• XLogP: 11.99
• TPSA: 256.47 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.05
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165085586) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C)cc24)SCC3COC)CC1.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)c6cnn(C)c56)c(C)cc24)SCC3COC)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC3COC)C[C@H]1C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is VVSUESRDJPBVAF-LYUVLWIFSA-N. The full InChI is InChI=1S/C30H33FN6O3S.C30H34N6O3S.C28H29FN6O3S/c1-7-24(38)35-12-18(4)36(13-17(35)3)29-21-10-16(2)25(20-8-9-23(31)22-11-32-34(5)26(20)22)28-27(21)37(30(39)33-29)19(14-40-6)15-41-28;1-7-24(37)34-13-19(4)35(14-18(34)3)29-23-11-17(2)25(22-10-8-9-20-12-31-33(5)26(20)22)28-27(23)36(30(38)32-29)21(15-39-6)16-40-28;1-5-22(36)33-8-10-34(11-9-33)27-19-12-16(2)23(18-6-7-21(29)20-13-30-32(3)24(18)20)26-25(19)35(28(37)31-27)17(14-38-4)15-39-26/h7-11,17-19H,1,12-15H2,2-6H3;7-12,18-19,21H,1,13-16H2,2-6H3;5-7,12-13,17H,1,8-11,14-15H2,2-4H3/t17-,18+,19?;18-,19+,21?;/m11./s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 1684.05 g/mol, XLogP of 11.99, 15 rotatable bonds, 0 hydrogen bond donors, and 27 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-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-methyl-8-(1-methylindazol-7-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;8-(4-fluoro-1-methylindazol-7-yl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165085586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).