(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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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

C139H151F6N27O4 — CID 159477093

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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

(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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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 (PubChem CID 159477093) has the molecular formula C139H151F6N27O4 and a molecular weight of 2377.91 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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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.

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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
• PubChem CID: 159477093
• Molecular Formula: C139H151F6N27O4
• Molecular Weight: 2377.91 g/mol
• Exact Mass: 2376.23
• 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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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
• 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)c2Nc2ccccc2)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.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=O)N(C)C1=NC3CCCC3N12
• InChI: InChI=1S/C30H28N6O.C29H35F2N5.C28H29F2N5O.C26H26F2N6O.C26H33N5O/c1-34-29(37)27-26(36-25-12-7-11-24(25)33-30(34)36)19-35(28(27)32-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23;1-6-25-26-23(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;1-17-24-23(26(36)33(3)27-32-21-10-7-11-22(21)35(24)27)25(31-20-8-5-4-6-9-20)34(17)16-18-12-14-19(15-13-18)28(2,29)30;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/h2-6,8-10,13-17,19,24-25,32H,7,11-12,18H2,1H3;7-15,19,24,32H,6,16-18H2,1-5H3;4-6,8-9,12-15,21-22,31H,7,10-11,16H2,1-3H3;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/t24-,25+;24-;;18-,19+;20-,21+/m10.11/s1
• InChIKey: LWNAZFKQUINRCR-WCQIYTQWSA-N
• XLogP: 28.36
• TPSA: 273.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.91
LogP ≤ 5	28.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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?

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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 (CID 159477093) 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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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.

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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?

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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 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)c2Nc2ccccc2)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.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=O)N(C)C1=NC3CCCC3N12.

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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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?

The InChIKey is LWNAZFKQUINRCR-WCQIYTQWSA-N. The full InChI is InChI=1S/C30H28N6O.C29H35F2N5.C28H29F2N5O.C26H26F2N6O.C26H33N5O/c1-34-29(37)27-26(36-25-12-7-11-24(25)33-30(34)36)19-35(28(27)32-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23;1-6-25-26-23(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;1-17-24-23(26(36)33(3)27-32-21-10-7-11-22(21)35(24)27)25(31-20-8-5-4-6-9-20)34(17)16-18-12-14-19(15-13-18)28(2,29)30;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/h2-6,8-10,13-17,19,24-25,32H,7,11-12,18H2,1H3;7-15,19,24,32H,6,16-18H2,1-5H3;4-6,8-9,12-15,21-22,31H,7,10-11,16H2,1-3H3;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/t24-,25+;24-;;18-,19+;20-,21+/m10.11/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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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?

(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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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 has a molecular weight of 2377.91 g/mol, XLogP of 28.36, 26 rotatable bonds, 5 hydrogen bond donors, and 27 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;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-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-anilino-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 is sourced from PubChem (CID 159477093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).