(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

C104H112F3N25O7 — CID 167581402

About (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 167581402) has the molecular formula C104H112F3N25O7 and a molecular weight of 1881.20 g/mol. Its IUPAC name is (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
• PubChem CID: 167581402
• Molecular Formula: C104H112F3N25O7
• Molecular Weight: 1881.20 g/mol
• Exact Mass: 1879.91
• IUPAC Name: (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
• SMILES: CC(=O)c1ccc(CCn2nc(Nc3ccccc3)c3c2N2C(=N[C@@H]4CCC[C@@H]42)N(C)C3=O)cc1.CC(=O)c1ccc(CCn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C27H25F3N6O2.2C27H28N6O2.C23H31N7O/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-24-21(23(33-35)31-16-7-4-3-5-8-16)25(38)34(2)26-32-19-9-6-10-20(19)36(24)26;1-17(34)19-13-11-18(12-14-19)15-16-32-24(28-20-7-4-3-5-8-20)23-25(30-32)33-22-10-6-9-21(22)29-27(33)31(2)26(23)35;1-17(34)19-13-11-18(12-14-19)15-16-32-25-23(24(30-32)28-20-7-4-3-5-8-20)26(35)31(2)27-29-21-9-6-10-22(21)33(25)27;1-15(13-27(2)3)14-29-21-19(20(26-29)24-16-9-6-5-7-10-16)22(31)28(4)23-25-17-11-8-12-18(17)30(21)23/h3-5,7-8,11-13,19-20H,6,9-10,14H2,1-2H3,(H,31,33);3-5,7-8,11-14,21-22,28H,6,9-10,15-16H2,1-2H3;3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3,(H,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/t19-,20+;2*21-,22+;15?,17-,18+/m1111/s1
• InChIKey: HFKUQWMIUOPXCD-HXIOCJAMSA-N
• XLogP: 16.35
• TPSA: 317.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.20
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?

The IUPAC name of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 167581402) is (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

What is the SMILES notation for (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?

The canonical SMILES for (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is CC(=O)c1ccc(CCn2nc(Nc3ccccc3)c3c2N2C(=N[C@@H]4CCC[C@@H]42)N(C)C3=O)cc1.CC(=O)c1ccc(CCn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CC(CN(C)C)Cn1nc(Nc2ccccc2)c2c1N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2N2C1=N[C@@H]1CCC[C@@H]12.

What is the InChIKey of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?

The InChIKey is HFKUQWMIUOPXCD-HXIOCJAMSA-N. The full InChI is InChI=1S/C27H25F3N6O2.2C27H28N6O2.C23H31N7O/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-24-21(23(33-35)31-16-7-4-3-5-8-16)25(38)34(2)26-32-19-9-6-10-20(19)36(24)26;1-17(34)19-13-11-18(12-14-19)15-16-32-24(28-20-7-4-3-5-8-20)23-25(30-32)33-22-10-6-9-21(22)29-27(33)31(2)26(23)35;1-17(34)19-13-11-18(12-14-19)15-16-32-25-23(24(30-32)28-20-7-4-3-5-8-20)26(35)31(2)27-29-21-9-6-10-22(21)33(25)27;1-15(13-27(2)3)14-29-21-19(20(26-29)24-16-9-6-5-7-10-16)22(31)28(4)23-25-17-11-8-12-18(17)30(21)23/h3-5,7-8,11-13,19-20H,6,9-10,14H2,1-2H3,(H,31,33);3-5,7-8,11-14,21-22,28H,6,9-10,15-16H2,1-2H3;3-5,7-8,11-14,21-22H,6,9-10,15-16H2,1-2H3,(H,28,30);5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,24,26)/t19-,20+;2*21-,22+;15?,17-,18+/m1111/s1.

What are the key properties of (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?

(11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 1881.20 g/mol, XLogP of 16.35, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-3-[2-(4-acetylphenyl)ethyl]-5-anilino-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-4-[2-(4-acetylphenyl)ethyl]-5-anilino-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-3-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-3-[3-(dimethylamino)-2-methylpropyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 167581402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).