13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole

C59H59BrF2N14O2 — CID 158797128

About 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole

13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole (PubChem CID 158797128) has the molecular formula C59H59BrF2N14O2 and a molecular weight of 1114.12 g/mol. Its IUPAC name is 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole.

Molecular Properties

• Compound Name: 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole
• PubChem CID: 158797128
• Molecular Formula: C59H59BrF2N14O2
• Molecular Weight: 1114.12 g/mol
• Exact Mass: 1112.41
• IUPAC Name: 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole
• SMILES: Cc1nnn(C)c1-c1cnc2c3c4cnn(C)c4c(F)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1nnn(C)c1C.Cn1ncc2c3c4ncc(Br)cc4n([C@H](c4ccccc4)C4CCOCC4)c3cc(F)c21
• InChI: InChI=1S/C29H28FN7O.C25H22BrFN4O.C5H9N3/c1-17-27(36(3)34-33-17)20-13-24-26(31-15-20)25-21-16-32-35(2)29(21)22(30)14-23(25)37(24)28(18-7-5-4-6-8-18)19-9-11-38-12-10-19;1-30-25-18(14-29-30)22-20(12-19(25)27)31(21-11-17(26)13-28-23(21)22)24(15-5-3-2-4-6-15)16-7-9-32-10-8-16;1-4-5(2)8(3)7-6-4/h4-8,13-16,19,28H,9-12H2,1-3H3;2-6,11-14,16,24H,7-10H2,1H3;1-3H3/t28-;24-;/m11./s1
• InChIKey: ISZPQFXYEQSESM-XMLOKENOSA-N
• XLogP: 11.76
• TPSA: 151.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.12
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole?

The IUPAC name of 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole (CID 158797128) is 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole.

What is the SMILES notation for 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole?

The canonical SMILES for 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole is Cc1nnn(C)c1-c1cnc2c3c4cnn(C)c4c(F)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1nnn(C)c1C.Cn1ncc2c3c4ncc(Br)cc4n([C@H](c4ccccc4)C4CCOCC4)c3cc(F)c21.

What is the InChIKey of 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole?

The InChIKey is ISZPQFXYEQSESM-XMLOKENOSA-N. The full InChI is InChI=1S/C29H28FN7O.C25H22BrFN4O.C5H9N3/c1-17-27(36(3)34-33-17)20-13-24-26(31-15-20)25-21-16-32-35(2)29(21)22(30)14-23(25)37(24)28(18-7-5-4-6-8-18)19-9-11-38-12-10-19;1-30-25-18(14-29-30)22-20(12-19(25)27)31(21-11-17(26)13-28-23(21)22)24(15-5-3-2-4-6-15)16-7-9-32-10-8-16;1-4-5(2)8(3)7-6-4/h4-8,13-16,19,28H,9-12H2,1-3H3;2-6,11-14,16,24H,7-10H2,1H3;1-3H3/t28-;24-;/m11./s1.

What are the key properties of 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole?

13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole has a molecular weight of 1114.12 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole is sourced from PubChem (CID 158797128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).