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

C72H69F3N18O7S3 — CID 161444027

About (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 161444027) has the molecular formula C72H69F3N18O7S3 and a molecular weight of 1451.66 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 161444027
• Molecular Formula: C72H69F3N18O7S3
• Molecular Weight: 1451.66 g/mol
• Exact Mass: 1450.47
• IUPAC Name: (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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(-c4cccc(F)n4)cc3)c2S(C)(=O)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2[S@@](C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2[S@](C)=O)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C24H23FN6O3S.2C24H23FN6O2S/c1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)35(2,33)34)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;2*1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16/h4-5,8-12,17-18H,3,6-7,13H2,1-2H3;2*4-5,8-12,17-18H,3,6-7,13H2,1-2H3/t17-,18+;17-,18+,34+;17-,18+,34-/m111/s1
• InChIKey: VZQQZXIQEOPLQP-JYHQMCNFSA-N
• XLogP: 8.82
• TPSA: 268.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.66
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 161444027) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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(-c4cccc(F)n4)cc3)c2S(C)(=O)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2[S@@](C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2[S@](C)=O)N2C1=N[C@@H]1CCC[C@@H]12.

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

The InChIKey is VZQQZXIQEOPLQP-JYHQMCNFSA-N. The full InChI is InChI=1S/C24H23FN6O3S.2C24H23FN6O2S/c1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)35(2,33)34)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;2*1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16/h4-5,8-12,17-18H,3,6-7,13H2,1-2H3;2*4-5,8-12,17-18H,3,6-7,13H2,1-2H3/t17-,18+;17-,18+,34+;17-,18+,34-/m111/s1.

What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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 1451.66 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(R)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-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-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-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 161444027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).