(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C110H92F8N16O12 — CID 165021076

About (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 165021076) has the molecular formula C110H92F8N16O12 and a molecular weight of 1982.03 g/mol. Its IUPAC name is (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

• Compound Name: (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• PubChem CID: 165021076
• Molecular Formula: C110H92F8N16O12
• Molecular Weight: 1982.03 g/mol
• Exact Mass: 1980.70
• IUPAC Name: (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@@H]2c1cccc(F)n1.O=C1c2c(O)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@H]2c1cccc(F)n1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@@H]2c1cccc(F)n1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@H]2c1cccc(F)n1
• InChI: InChI=1S/2C31H26F2N4O3.2C24H20F2N4O3/c2*32-24-13-7-12-23-22(24)11-5-2-6-17-35-20-37(28(23)25-14-8-15-27(33)34-25)36-18-16-26(38)30(29(36)31(35)39)40-19-21-9-3-1-4-10-21;2*25-17-8-4-7-16-15(17)6-2-1-3-12-28-14-30(21(16)18-9-5-10-20(26)27-18)29-13-11-19(31)23(32)22(29)24(28)33/h2*1-4,6-10,12-16,18,28H,5,11,17,19-20H2;2*1,3-5,7-11,13,21,32H,2,6,12,14H2/b2*6-2+;2*3-1+/t2*28-;2*21-/m1010/s1
• InChIKey: LECPOBNGBAUYQT-KFAQZEEASA-N
• XLogP: 15.23
• TPSA: 292.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.03
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The IUPAC name of (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 165021076) is (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

What is the SMILES notation for (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The canonical SMILES for (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is O=C1c2c(O)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@@H]2c1cccc(F)n1.O=C1c2c(O)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@H]2c1cccc(F)n1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@@H]2c1cccc(F)n1.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C/CCc1c(F)cccc1[C@H]2c1cccc(F)n1.

What is the InChIKey of (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The InChIKey is LECPOBNGBAUYQT-KFAQZEEASA-N. The full InChI is InChI=1S/2C31H26F2N4O3.2C24H20F2N4O3/c2*32-24-13-7-12-23-22(24)11-5-2-6-17-35-20-37(28(23)25-14-8-15-27(33)34-25)36-18-16-26(38)30(29(36)31(35)39)40-19-21-9-3-1-4-10-21;2*25-17-8-4-7-16-15(17)6-2-1-3-12-28-14-30(21(16)18-9-5-10-20(26)27-18)29-13-11-19(31)23(32)22(29)24(28)33/h2*1-4,6-10,12-16,18,28H,5,11,17,19-20H2;2*1,3-5,7-11,13,21,32H,2,6,12,14H2/b2*6-2+;2*3-1+/t2*28-;2*21-/m1010/s1.

What are the key properties of (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 1982.03 g/mol, XLogP of 15.23, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 165021076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).