(11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C58H51FN14O3 — CID 147369368

About (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 147369368) has the molecular formula C58H51FN14O3 and a molecular weight of 1011.14 g/mol. Its IUPAC name is (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 147369368
• Molecular Formula: C58H51FN14O3
• Molecular Weight: 1011.14 g/mol
• Exact Mass: 1010.43
• IUPAC Name: (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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(-c8ccccn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C58H51FN14O3/c1-68-55(75)49-51(61-39-23-25-41(74)26-24-39)70(66-53(49)72-46-13-6-11-43(46)64-57(68)72)31-34-17-21-36(22-18-34)45-29-38(30-48(59)63-45)37-8-5-9-40(28-37)62-52-50-54(73-47-14-7-12-44(47)65-58(73)69(2)56(50)76)67-71(52)32-33-15-19-35(20-16-33)42-10-3-4-27-60-42/h3-5,8-10,15-30,43-44,46-47,61-62,74H,6-7,11-14,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1
• InChIKey: DIUJTZFIQHLKOX-NIMUHGPNSA-N
• XLogP: 9.66
• TPSA: 177.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.14
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 147369368) is (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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(-c8ccccn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12.

What is the InChIKey of (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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 DIUJTZFIQHLKOX-NIMUHGPNSA-N. The full InChI is InChI=1S/C58H51FN14O3/c1-68-55(75)49-51(61-39-23-25-41(74)26-24-39)70(66-53(49)72-46-13-6-11-43(46)64-57(68)72)31-34-17-21-36(22-18-34)45-29-38(30-48(59)63-45)37-8-5-9-40(28-37)62-52-50-54(73-47-14-7-12-44(47)65-58(73)69(2)56(50)76)67-71(52)32-33-15-19-35(20-16-33)42-10-3-4-27-60-42/h3-5,8-10,15-30,43-44,46-47,61-62,74H,6-7,11-14,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1.

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

(11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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 1011.14 g/mol, XLogP of 9.66, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-8-methyl-7-oxo-4-[(4-pyridin-2-ylphenyl)methyl]-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]-5-(4-hydroxyanilino)-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 147369368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).