(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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C108H106F2N26O8S — CID 163945620

About (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 163945620) has the molecular formula C108H106F2N26O8S and a molecular weight of 1966.27 g/mol. Its IUPAC name is (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 163945620
• Molecular Formula: C108H106F2N26O8S
• Molecular Weight: 1966.27 g/mol
• Exact Mass: 1964.84
• IUPAC Name: (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-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(-c4cccc(=O)[nH]4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
• InChI: InChI=1S/C29H28FN7O.C29H27N7O2.C26H26N6O2.C24H25FN6O3S/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-34-28(38)25-26(30-20-7-3-2-4-8-20)35(33-27(25)36-23-11-5-10-22(23)32-29(34)36)17-18-13-15-19(16-14-18)21-9-6-12-24(37)31-21;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;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34/h5-15,32H,16-17H2,1-4H3;2-4,6-9,12-16,22-23,30H,5,10-11,17H2,1H3,(H,31,37);3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;5-12,26H,13-14H2,1-4H3/t;22-,23+;20-,21+;/m.11./s1
• InChIKey: RUUYJBDWCYRDDW-IOBPOTORSA-N
• XLogP: 17.08
• TPSA: 363.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.27
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 163945620) is (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-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(-c4cccc(=O)[nH]4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.

What is the InChIKey of (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is RUUYJBDWCYRDDW-IOBPOTORSA-N. The full InChI is InChI=1S/C29H28FN7O.C29H27N7O2.C26H26N6O2.C24H25FN6O3S/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-34-28(38)25-26(30-20-7-3-2-4-8-20)35(33-27(25)36-23-11-5-10-22(23)32-29(34)36)17-18-13-15-19(16-14-18)21-9-6-12-24(37)31-21;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;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34/h5-15,32H,16-17H2,1-4H3;2-4,6-9,12-16,22-23,30H,5,10-11,17H2,1H3,(H,31,37);3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;5-12,26H,13-14H2,1-4H3/t;22-,23+;20-,21+;/m.11./s1.

What are the key properties of (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

(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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 1966.27 g/mol, XLogP of 17.08, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (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-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 163945620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).