(12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one

C112H126F4N30O8 — CID 158183222

About (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one

(12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one (PubChem CID 158183222) has the molecular formula C112H126F4N30O8 and a molecular weight of 2096.43 g/mol. Its IUPAC name is (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one.

Molecular Properties

• Compound Name: (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one
• PubChem CID: 158183222
• Molecular Formula: C112H126F4N30O8
• Molecular Weight: 2096.43 g/mol
• Exact Mass: 2095.03
• IUPAC Name: (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CCCCC5)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@](C)(O)CCCCC5)cc2)CC1.C[C@@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2.C[C@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2
• InChI: InChI=1S/2C28H29F2N7O2.2C28H34N8O2/c2*1-27(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;2*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/h2*2,4-11,18,39H,3,12-17H2,1H3,(H,31,32,34);2*6-12,19,38H,3-5,13-18H2,1-2H3,(H,29,30,32)/b2*4-2-;;/t2*27-;2*28-/m1010/s1
• InChIKey: FYVQRFWVCBXZFD-WMBVNPMTSA-N
• XLogP: 15.54
• TPSA: 410.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.43
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one?

The IUPAC name of (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one (CID 158183222) is (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one.

What is the SMILES notation for (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one?

The canonical SMILES for (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CCCCC5)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@](C)(O)CCCCC5)cc2)CC1.C[C@@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2.C[C@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(N5CCC(F)(F)CC5)cc4)nc3n2-c2cccc1n2.

What is the InChIKey of (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one?

The InChIKey is FYVQRFWVCBXZFD-WMBVNPMTSA-N. The full InChI is InChI=1S/2C28H29F2N7O2.2C28H34N8O2/c2*1-27(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;2*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/h2*2,4-11,18,39H,3,12-17H2,1H3,(H,31,32,34);2*6-12,19,38H,3-5,13-18H2,1-2H3,(H,29,30,32)/b2*4-2-;;/t2*27-;2*28-/m1010/s1.

What are the key properties of (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one?

(12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one has a molecular weight of 2096.43 g/mol, XLogP of 15.54, 12 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,16R)-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,16S)-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;(16R)-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),3,5,7,17(21),18-hexaen-9-one;(16S)-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),3,5,7,17(21),18-hexaen-9-one is sourced from PubChem (CID 158183222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).