(11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

C132H145ClF5N25O4S — CID 160616108

About (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

(11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (PubChem CID 160616108) has the molecular formula C132H145ClF5N25O4S and a molecular weight of 2308.29 g/mol. Its IUPAC name is (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
• PubChem CID: 160616108
• Molecular Formula: C132H145ClF5N25O4S
• Molecular Weight: 2308.29 g/mol
• Exact Mass: 2306.12
• IUPAC Name: (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
• SMILES: CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)CN(C)C1=N[C@H](C(C)C)CN12.CN1C(=O)c2c(cn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1
• InChI: InChI=1S/C29H35F2N5.C27H29FN4OS.C26H26F2N6O.C26H33N5O.C24H22ClN5O/c1-6-25-26-23(17-34(5)28-33-24(19(2)3)18-36(26)28)27(32-22-10-8-7-9-11-22)35(25)16-20-12-14-21(15-13-20)29(4,30)31;1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26;1-26(27,28)21-12-11-16(13-29-21)14-33-15-20-22(23(33)30-17-7-4-3-5-8-17)24(35)32(2)25-31-18-9-6-10-19(18)34(20)25;1-29-25(32)23-22(31-21-15-9-8-14-20(21)28-26(29)31)17-30(16-18-10-4-2-5-11-18)24(23)27-19-12-6-3-7-13-19;1-28-23(31)21-20(30-19-7-4-6-18(19)27-24(28)30)14-29(22(21)25)13-15-8-10-16(11-9-15)17-5-2-3-12-26-17/h7-15,19,24,32H,6,16-18H2,1-5H3;6-13H,14-16H2,1-5H3;3-5,7-8,11-13,15,18-19,30H,6,9-10,14H2,1-2H3;3,6-7,12-13,17-18,20-21,27H,2,4-5,8-11,14-16H2,1H3;2-3,5,8-12,14,18-19H,4,6-7,13H2,1H3/t24-;;18-,19+;20-,21+;18-,19+/m0.111/s1
• InChIKey: RGCOXLCKRMSIQY-YKESSXFESA-N
• XLogP: 27.12
• TPSA: 249.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2308.29
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?

The IUPAC name of (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (CID 160616108) is (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?

The canonical SMILES for (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)CN(C)C1=N[C@H](C(C)C)CN12.CN1C(=O)c2c(cn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1.

What is the InChIKey of (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?

The InChIKey is RGCOXLCKRMSIQY-YKESSXFESA-N. The full InChI is InChI=1S/C29H35F2N5.C27H29FN4OS.C26H26F2N6O.C26H33N5O.C24H22ClN5O/c1-6-25-26-23(17-34(5)28-33-24(19(2)3)18-36(26)28)27(32-22-10-8-7-9-11-22)35(25)16-20-12-14-21(15-13-20)29(4,30)31;1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26;1-26(27,28)21-12-11-16(13-29-21)14-33-15-20-22(23(33)30-17-7-4-3-5-8-17)24(35)32(2)25-31-18-9-6-10-19(18)34(20)25;1-29-25(32)23-22(31-21-15-9-8-14-20(21)28-26(29)31)17-30(16-18-10-4-2-5-11-18)24(23)27-19-12-6-3-7-13-19;1-28-23(31)21-20(30-19-7-4-6-18(19)27-24(28)30)14-29(22(21)25)13-15-8-10-16(11-9-15)17-5-2-3-12-26-17/h7-15,19,24,32H,6,16-18H2,1-5H3;6-13H,14-16H2,1-5H3;3-5,7-8,11-13,15,18-19,30H,6,9-10,14H2,1-2H3;3,6-7,12-13,17-18,20-21,27H,2,4-5,8-11,14-16H2,1H3;2-3,5,8-12,14,18-19H,4,6-7,13H2,1H3/t24-;;18-,19+;20-,21+;18-,19+/m0.111/s1.

What are the key properties of (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?

(11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one has a molecular weight of 2308.29 g/mol, XLogP of 27.12, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,16S)-5-anilino-4-(cyclohexylmethyl)-8-methyl-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-ethyl-8-methyl-N-phenyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is sourced from PubChem (CID 160616108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).