3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)

C90H115BBrF6N15O13 — CID 163809784

About 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)

3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 163809784) has the molecular formula C90H115BBrF6N15O13 and a molecular weight of 1819.71 g/mol. Its IUPAC name is 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 163809784
• Molecular Formula: C90H115BBrF6N15O13
• Molecular Weight: 1819.71 g/mol
• Exact Mass: 1817.80
• IUPAC Name: 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C.C.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.Cc1nnn2c1-c1ccc(Br)cc1C(Nc1cccc(O)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)C3)cc1C(Nc1cccc(O)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNC3)cc1C(Nc1cccc(O)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N5O3.C22H23N5O.C18H17BrN4O.C15H26BNO4.2C2HF3O2.4CH4/c1-17-25-22-9-8-18(19-10-12-31(16-19)26(34)35-27(2,3)4)14-23(22)24(11-13-32(25)30-29-17)28-20-6-5-7-21(33)15-20;1-14-22-19-6-5-15(16-7-9-23-13-16)11-20(19)21(8-10-27(22)26-25-14)24-17-3-2-4-18(28)12-17;1-11-18-15-6-5-12(19)9-16(15)17(7-8-23(18)22-21-11)20-13-3-2-4-14(24)10-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;2*3-2(4,5)1(6)7;;;;/h5-10,14-15,24,28,33H,11-13,16H2,1-4H3;2-7,11-12,21,23-24,28H,8-10,13H2,1H3;2-6,9-10,17,20,24H,7-8H2,1H3;8H,9-10H2,1-7H3;2*(H,6,7);4*1H4
• InChIKey: VBMXGLRHEALVGO-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 353.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.71
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid) (CID 163809784) is 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid) is C.C.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.Cc1nnn2c1-c1ccc(Br)cc1C(Nc1cccc(O)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)C3)cc1C(Nc1cccc(O)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNC3)cc1C(Nc1cccc(O)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VBMXGLRHEALVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C22H23N5O.C18H17BrN4O.C15H26BNO4.2C2HF3O2.4CH4/c1-17-25-22-9-8-18(19-10-12-31(16-19)26(34)35-27(2,3)4)14-23(22)24(11-13-32(25)30-29-17)28-20-6-5-7-21(33)15-20;1-14-22-19-6-5-15(16-7-9-23-13-16)11-20(19)21(8-10-27(22)26-25-14)24-17-3-2-4-18(28)12-17;1-11-18-15-6-5-12(19)9-16(15)17(7-8-23(18)22-21-11)20-13-3-2-4-14(24)10-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;2*3-2(4,5)1(6)7;;;;/h5-10,14-15,24,28,33H,11-13,16H2,1-4H3;2-7,11-12,21,23-24,28H,8-10,13H2,1H3;2-6,9-10,17,20,24H,7-8H2,1H3;8H,9-10H2,1-7H3;2*(H,6,7);4*1H4.

What are the key properties of 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)?

3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1819.71 g/mol, XLogP of 19.54, 9 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 163809784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).