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

C81H77FN22O3S — CID 160878625

About (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 160878625) has the molecular formula C81H77FN22O3S and a molecular weight of 1457.72 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 160878625
• Molecular Formula: C81H77FN22O3S
• Molecular Weight: 1457.72 g/mol
• Exact Mass: 1456.63
• IUPAC Name: (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(-n4cncn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C29H26FN7S.C26H25N9O.C26H26N6O2/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-32-25(36)22-23(29-18-6-3-2-4-7-18)33(14-17-10-12-19(13-11-17)34-16-27-15-28-34)31-24(22)35-21-9-5-8-20(21)30-26(32)35;1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-16,20-21,29H,5,8-9,14H2,1H3;3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3/t22-,23+;2*20-,21+/m111/s1
• InChIKey: SMSRGSBJCPRMML-OWQVYUGPSA-N
• XLogP: 13.42
• TPSA: 244.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.72
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 160878625) is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(-n4cncn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is SMSRGSBJCPRMML-OWQVYUGPSA-N. The full InChI is InChI=1S/C29H26FN7S.C26H25N9O.C26H26N6O2/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-32-25(36)22-23(29-18-6-3-2-4-7-18)33(14-17-10-12-19(13-11-17)34-16-27-15-28-34)31-24(22)35-21-9-5-8-20(21)30-26(32)35;1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-16,20-21,29H,5,8-9,14H2,1H3;3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3/t22-,23+;2*20-,21+/m111/s1.

What are the key properties of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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 1457.72 g/mol, XLogP of 13.42, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)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-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]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 160878625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).