1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane

C73H85BBrF6N21O7 — CID 158712367

About 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane

1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane (PubChem CID 158712367) has the molecular formula C73H85BBrF6N21O7 and a molecular weight of 1573.33 g/mol. Its IUPAC name is 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane
• PubChem CID: 158712367
• Molecular Formula: C73H85BBrF6N21O7
• Molecular Weight: 1573.33 g/mol
• Exact Mass: 1571.61
• IUPAC Name: 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane
• SMILES: C.CC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CCC1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CCC1.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F
• InChI: InChI=1S/C23H25F2N7O2.C20H19F2N7O.C17H30BNO4.C12H7BrF2N6.CH4/c1-23(2,3)34-22(33)31-10-5-6-14(9-11-31)15-12-16(20(26)27-13-15)21-28-29-30-32(21)18-8-4-7-17(24)19(18)25;1-12(30)28-8-3-4-13(7-9-28)14-10-15(19(23)24-11-14)20-25-26-27-29(20)17-6-2-5-16(21)18(17)22;1-15(2,3)21-14(20)19-11-8-9-13(10-12-19)18-22-16(4,5)17(6,7)23-18;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;/h4,7-9,12-13H,5-6,10-11H2,1-3H3,(H2,26,27);2,5-7,10-11H,3-4,8-9H2,1H3,(H2,23,24);10H,8-9,11-12H2,1-7H3;1-5H,(H2,16,17);1H4
• InChIKey: IIWSGTVMZKLKTI-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 345.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.33
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane?

The IUPAC name of 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane (CID 158712367) is 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane.

What is the SMILES notation for 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane?

The canonical SMILES for 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane is C.CC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CCC1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CCC1.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F.

What is the InChIKey of 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane?

The InChIKey is IIWSGTVMZKLKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2.C20H19F2N7O.C17H30BNO4.C12H7BrF2N6.CH4/c1-23(2,3)34-22(33)31-10-5-6-14(9-11-31)15-12-16(20(26)27-13-15)21-28-29-30-32(21)18-8-4-7-17(24)19(18)25;1-12(30)28-8-3-4-13(7-9-28)14-10-15(19(23)24-11-14)20-25-26-27-29(20)17-6-2-5-16(21)18(17)22;1-15(2,3)21-14(20)19-11-8-9-13(10-12-19)18-22-16(4,5)17(6,7)23-18;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;/h4,7-9,12-13H,5-6,10-11H2,1-3H3,(H2,26,27);2,5-7,10-11H,3-4,8-9H2,1H3,(H2,23,24);10H,8-9,11-12H2,1-7H3;1-5H,(H2,16,17);1H4.

What are the key properties of 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane?

1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane has a molecular weight of 1573.33 g/mol, XLogP of 13.17, 9 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane is sourced from PubChem (CID 158712367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).