(11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C58H50F2N14O2 — CID 154930213

About (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 154930213) has the molecular formula C58H50F2N14O2 and a molecular weight of 1013.13 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 154930213
• Molecular Formula: C58H50F2N14O2
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1012.42
• IUPAC Name: (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4cc(-c5cccc(Nc6c7c(nn6Cc6ccc(-c8ccc(F)cn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C58H50F2N14O2/c1-69-55(75)49-51(62-40-10-4-3-5-11-40)71(67-53(49)73-46-15-7-13-43(46)65-57(69)73)31-34-19-23-36(24-20-34)45-28-38(29-48(60)64-45)37-9-6-12-41(27-37)63-52-50-54(74-47-16-8-14-44(47)66-58(74)70(2)56(50)76)68-72(52)32-33-17-21-35(22-18-33)42-26-25-39(59)30-61-42/h3-6,9-12,17-30,43-44,46-47,62-63H,7-8,13-16,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1
• InChIKey: GGRBCHQLIPAQCG-NIMUHGPNSA-N
• XLogP: 10.10
• TPSA: 157.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 154930213) is (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cc(-c5cccc(Nc6c7c(nn6Cc6ccc(-c8ccc(F)cn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.

What is the InChIKey of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is GGRBCHQLIPAQCG-NIMUHGPNSA-N. The full InChI is InChI=1S/C58H50F2N14O2/c1-69-55(75)49-51(62-40-10-4-3-5-11-40)71(67-53(49)73-46-15-7-13-43(46)65-57(69)73)31-34-19-23-36(24-20-34)45-28-38(29-48(60)64-45)37-9-6-12-41(27-37)63-52-50-54(74-47-16-8-14-44(47)66-58(74)70(2)56(50)76)68-72(52)32-33-17-21-35(22-18-33)42-26-25-39(59)30-61-42/h3-6,9-12,17-30,43-44,46-47,62-63H,7-8,13-16,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1.

What are the key properties of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 1013.13 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 154930213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).