(12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

C110H121F2N31O8 — CID 161169268

About (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

(12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (PubChem CID 161169268) has the molecular formula C110H121F2N31O8 and a molecular weight of 2043.38 g/mol. Its IUPAC name is (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

Molecular Properties

• Compound Name: (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
• PubChem CID: 161169268
• Molecular Formula: C110H121F2N31O8
• Molecular Weight: 2043.38 g/mol
• Exact Mass: 2042.00
• IUPAC Name: (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
• SMILES: CC1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2.CC1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n2-c2cccc1n2.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(O)CC/C=C\C5)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(O)CC/C=C\C5)cc2)CC1
• InChI: InChI=1S/C28H29F2N7O2.C28H32N8O2.2C27H30N8O2/c1-27(39)12-3-2-4-15-36-25(38)21-18-31-26(34-24(21)37(36)23-7-5-6-22(27)33-23)32-19-8-10-20(11-9-19)35-16-13-28(29,30)14-17-35;1-28(38)13-4-3-5-14-35-26(37)22-19-29-27(32-25(22)36(35)24-8-6-7-23(28)31-24)30-20-9-11-21(12-10-20)34-17-15-33(2)16-18-34;1-27(37)12-3-2-4-15-34-25(36)21-18-29-26(32-24(21)35(34)23-7-5-6-22(27)31-23)30-19-8-10-20(11-9-19)33-16-13-28-14-17-33;1-32-14-16-33(17-15-32)20-11-9-19(10-12-20)29-27-28-18-21-25(31-27)35-24-8-5-6-22(30-24)23(36)7-3-2-4-13-34(35)26(21)37/h2,4-11,18,39H,3,12-17H2,1H3,(H,31,32,34);3,5-12,19,38H,4,13-18H2,1-2H3,(H,29,30,32);2,4-11,18,28,37H,3,12-17H2,1H3,(H,29,30,32);2,4-6,8-12,18,23,36H,3,7,13-17H2,1H3,(H,28,29,31)/b4-2-;5-3-;2*4-2-
• InChIKey: UQYQSDFMOZHNMG-YKLKOPOGSA-N
• XLogP: 13.09
• TPSA: 422.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 12
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.38
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The IUPAC name of (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (CID 161169268) is (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

What is the SMILES notation for (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The canonical SMILES for (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is CC1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2.CC1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n2-c2cccc1n2.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(O)CC/C=C\C5)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(O)CC/C=C\C5)cc2)CC1.

What is the InChIKey of (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The InChIKey is UQYQSDFMOZHNMG-YKLKOPOGSA-N. The full InChI is InChI=1S/C28H29F2N7O2.C28H32N8O2.2C27H30N8O2/c1-27(39)12-3-2-4-15-36-25(38)21-18-31-26(34-24(21)37(36)23-7-5-6-22(27)33-23)32-19-8-10-20(11-9-19)35-16-13-28(29,30)14-17-35;1-28(38)13-4-3-5-14-35-26(37)22-19-29-27(32-25(22)36(35)24-8-6-7-23(28)31-24)30-20-9-11-21(12-10-20)34-17-15-33(2)16-18-34;1-27(37)12-3-2-4-15-34-25(36)21-18-29-26(32-24(21)35(34)23-7-5-6-22(27)31-23)30-19-8-10-20(11-9-19)33-16-13-28-14-17-33;1-32-14-16-33(17-15-32)20-11-9-19(10-12-20)29-27-28-18-21-25(31-27)35-24-8-5-6-22(30-24)23(36)7-3-2-4-13-34(35)26(21)37/h2,4-11,18,39H,3,12-17H2,1H3,(H,31,32,34);3,5-12,19,38H,4,13-18H2,1-2H3,(H,29,30,32);2,4-11,18,28,37H,3,12-17H2,1H3,(H,29,30,32);2,4-6,8-12,18,23,36H,3,7,13-17H2,1H3,(H,28,29,31)/b4-2-;5-3-;2*4-2-.

What are the key properties of (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

(12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one has a molecular weight of 2043.38 g/mol, XLogP of 13.09, 12 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[4-(4,4-difluoropiperidin-1-yl)anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z)-16-hydroxy-16-methyl-5-(4-piperazin-1-ylanilino)-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is sourced from PubChem (CID 161169268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).