(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C59H57FN12O4 — CID 157337536

IUPAC(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Oc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cccc(-c2ccc(Cn3nc4c(c3Oc3ccccc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C29H25FN6O2.C29H28N6O2.CH4/c1-34-27(37)25-26(36-24-7-4-6-23(24)32-29(34)36)33-35(28(25)38-21-14-12-20(30)13-15-21)17-18-8-10-19(11-9-18)22-5-2-3-16-31-22;1-19-9-8-12-23(30-19)21-15-13-20(14-16-21)17-35-27(37-22-10-6-5-7-11-22)24-25(32-35)34-18-29(2,3)31-28(34)33(4)26(24)36;/h2-3,5,8-16,23-24H,4,6-7,17H2,1H3;5-16H,17-18H2,1-4H3;1H4/t23-,24+;;/m1../s1
InChIKeyBFZWZOYWUNDOPG-WCJQCITJSA-N
MW1017.18 g/mol
LogP10.88
Rot. Bonds10

About (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 157337536) has the molecular formula C59H57FN12O4 and a molecular weight of 1017.18 g/mol. Its IUPAC name is (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-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-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID157337536
Molecular FormulaC59H57FN12O4
Molecular Weight1017.18 g/mol
Exact Mass1016.46
IUPAC Name(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Oc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cccc(-c2ccc(Cn3nc4c(c3Oc3ccccc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C29H25FN6O2.C29H28N6O2.CH4/c1-34-27(37)25-26(36-24-7-4-6-23(24)32-29(34)36)33-35(28(25)38-21-14-12-20(30)13-15-21)17-18-8-10-19(11-9-18)22-5-2-3-16-31-22;1-19-9-8-12-23(30-19)21-15-13-20(14-16-21)17-35-27(37-22-10-6-5-7-11-22)24-25(32-35)34-18-29(2,3)31-28(34)33(4)26(24)36;/h2-3,5,8-16,23-24H,4,6-7,17H2,1H3;5-16H,17-18H2,1-4H3;1H4/t23-,24+;;/m1../s1
InChIKeyBFZWZOYWUNDOPG-WCJQCITJSA-N
XLogP10.88
TPSA151.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.18
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-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-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 157337536) is (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-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-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-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-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is C.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Oc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cccc(-c2ccc(Cn3nc4c(c3Oc3ccccc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.
What is the InChIKey of (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is BFZWZOYWUNDOPG-WCJQCITJSA-N. The full InChI is InChI=1S/C29H25FN6O2.C29H28N6O2.CH4/c1-34-27(37)25-26(36-24-7-4-6-23(24)32-29(34)36)33-35(28(25)38-21-14-12-20(30)13-15-21)17-18-8-10-19(11-9-18)22-5-2-3-16-31-22;1-19-9-8-12-23(30-19)21-15-13-20(14-16-21)17-35-27(37-22-10-6-5-7-11-22)24-25(32-35)34-18-29(2,3)31-28(34)33(4)26(24)36;/h2-3,5,8-16,23-24H,4,6-7,17H2,1H3;5-16H,17-18H2,1-4H3;1H4/t23-,24+;;/m1../s1.
What are the key properties of (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 1017.18 g/mol, XLogP of 10.88, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-(4-fluorophenoxy)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenoxy-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 157337536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).