(11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C75H78FN19O4S — CID 158002796

About (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 158002796) has the molecular formula C75H78FN19O4S and a molecular weight of 1360.64 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 158002796
• Molecular Formula: C75H78FN19O4S
• Molecular Weight: 1360.64 g/mol
• Exact Mass: 1359.62
• IUPAC Name: (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: C=S(C)(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.Cc1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1F.Cc1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cn1
• InChI: InChI=1S/C26H28N6O2S.C25H25FN6O.C24H25N7O/c1-30-25(33)22-23(27-18-8-5-4-6-9-18)31(16-17-12-14-19(15-13-17)35(2,3)34)29-24(22)32-21-11-7-10-20(21)28-26(30)32;1-15-11-12-16(13-18(15)26)14-31-22(27-17-7-4-3-5-8-17)21-23(29-31)32-20-10-6-9-19(20)28-25(32)30(2)24(21)33;1-15-11-12-16(13-25-15)14-30-21(26-17-7-4-3-5-8-17)20-22(28-30)31-19-10-6-9-18(19)27-24(31)29(2)23(20)32/h4-6,8-9,12-15,20-21,27H,2,7,10-11,16H2,1,3H3;3-5,7-8,11-13,19-20,27H,6,9-10,14H2,1-2H3;3-5,7-8,11-13,18-19,26H,6,9-10,14H2,1-2H3/t20-,21+,35?;19-,20+;18-,19+/m111/s1
• InChIKey: FDXXNHZCGTUVFP-FWGCOKJWSA-N
• XLogP: 11.43
• TPSA: 227.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.64
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 158002796) is (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is C=S(C)(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.Cc1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1F.Cc1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cn1.

What is the InChIKey of (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is FDXXNHZCGTUVFP-FWGCOKJWSA-N. The full InChI is InChI=1S/C26H28N6O2S.C25H25FN6O.C24H25N7O/c1-30-25(33)22-23(27-18-8-5-4-6-9-18)31(16-17-12-14-19(15-13-17)35(2,3)34)29-24(22)32-21-11-7-10-20(21)28-26(30)32;1-15-11-12-16(13-18(15)26)14-31-22(27-17-7-4-3-5-8-17)21-23(29-31)32-20-10-6-9-19(20)28-25(32)30(2)24(21)33;1-15-11-12-16(13-25-15)14-30-21(26-17-7-4-3-5-8-17)20-22(28-30)31-19-10-6-9-18(19)27-24(31)29(2)23(20)32/h4-6,8-9,12-15,20-21,27H,2,7,10-11,16H2,1,3H3;3-5,7-8,11-13,19-20,27H,6,9-10,14H2,1-2H3;3-5,7-8,11-13,18-19,26H,6,9-10,14H2,1-2H3/t20-,21+,35?;19-,20+;18-,19+/m111/s1.

What are the key properties of (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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 1360.64 g/mol, XLogP of 11.43, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-4-[(3-fluoro-4-methylphenyl)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-(methyl-methylidene-oxo-λ6-sulfanyl)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-8-methyl-4-[(6-methyl-3-pyridinyl)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 158002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).