(1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate

C117H109BBr2F6N20O11 — CID 161199658

About (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate

(1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate (PubChem CID 161199658) has the molecular formula C117H109BBr2F6N20O11 and a molecular weight of 2255.90 g/mol. Its IUPAC name is (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
• PubChem CID: 161199658
• Molecular Formula: C117H109BBr2F6N20O11
• Molecular Weight: 2255.90 g/mol
• Exact Mass: 2252.69
• IUPAC Name: (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
• SMILES: COC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.COC(=O)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COC1=N[C@H]2CC[C@@H]1C2.Fc1ccc(-c2cn3c(n2)[C@@H]2CC[C@H]3C2)nc1.Fc1ccc(-c2nc3n(c2Br)[C@H]2CC[C@@H]3C2)nc1.NC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.O=C(CBr)c1ccc(F)cn1.O=C(CN1C(=O)[C@@H]2CC[C@H]1C2)c1ccc(F)cn1
• InChI: InChI=1S/C24H19FN4O2.C23H18FN5O.C17H20BNO4.C13H11BrFN3.C13H12FN3.C13H13FN2O2.C7H5BrFNO.C7H11NO/c1-31-24(30)17-8-9-26-19-6-3-13(11-18(17)19)22-21(20-7-4-15(25)12-27-20)28-23-14-2-5-16(10-14)29(22)23;24-14-3-6-19(27-11-14)20-21(29-15-4-1-13(9-15)23(29)28-20)12-2-5-18-17(10-12)16(22(25)30)7-8-26-18;1-16(2)17(3,4)23-18(22-16)11-6-7-14-13(10-11)12(8-9-19-14)15(20)21-5;14-12-11(10-4-2-8(15)6-16-10)17-13-7-1-3-9(5-7)18(12)13;14-9-2-4-11(15-6-9)12-7-17-10-3-1-8(5-10)13(17)16-12;14-9-2-4-11(15-6-9)12(17)7-16-10-3-1-8(5-10)13(16)18;8-3-7(11)6-2-1-5(9)4-10-6;1-9-7-5-2-3-6(4-5)8-7/h3-4,6-9,11-12,14,16H,2,5,10H2,1H3;2-3,5-8,10-11,13,15H,1,4,9H2,(H2,25,30);6-10H,1-5H3;2,4,6-7,9H,1,3,5H2;2,4,6-8,10H,1,3,5H2;2,4,6,8,10H,1,3,5,7H2;1-2,4H,3H2;5-6H,2-4H2,1H3/t14-,16+;13-,15+;;7-,9+;2*8-,10+;;5-,6+/m11.111.1/s1
• InChIKey: UUUROGJTYXXANE-VXVRICBISA-N
• XLogP: 22.45
• TPSA: 377.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.90
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?

The IUPAC name of (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate (CID 161199658) is (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?

The canonical SMILES for (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate is COC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.COC(=O)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COC1=N[C@H]2CC[C@@H]1C2.Fc1ccc(-c2cn3c(n2)[C@@H]2CC[C@H]3C2)nc1.Fc1ccc(-c2nc3n(c2Br)[C@H]2CC[C@@H]3C2)nc1.NC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.O=C(CBr)c1ccc(F)cn1.O=C(CN1C(=O)[C@@H]2CC[C@H]1C2)c1ccc(F)cn1.

What is the InChIKey of (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?

The InChIKey is UUUROGJTYXXANE-VXVRICBISA-N. The full InChI is InChI=1S/C24H19FN4O2.C23H18FN5O.C17H20BNO4.C13H11BrFN3.C13H12FN3.C13H13FN2O2.C7H5BrFNO.C7H11NO/c1-31-24(30)17-8-9-26-19-6-3-13(11-18(17)19)22-21(20-7-4-15(25)12-27-20)28-23-14-2-5-16(10-14)29(22)23;24-14-3-6-19(27-11-14)20-21(29-15-4-1-13(9-15)23(29)28-20)12-2-5-18-17(10-12)16(22(25)30)7-8-26-18;1-16(2)17(3,4)23-18(22-16)11-6-7-14-13(10-11)12(8-9-19-14)15(20)21-5;14-12-11(10-4-2-8(15)6-16-10)17-13-7-1-3-9(5-7)18(12)13;14-9-2-4-11(15-6-9)12-7-17-10-3-1-8(5-10)13(17)16-12;14-9-2-4-11(15-6-9)12(17)7-16-10-3-1-8(5-10)13(16)18;8-3-7(11)6-2-1-5(9)4-10-6;1-9-7-5-2-3-6(4-5)8-7/h3-4,6-9,11-12,14,16H,2,5,10H2,1H3;2-3,5-8,10-11,13,15H,1,4,9H2,(H2,25,30);6-10H,1-5H3;2,4,6-7,9H,1,3,5H2;2,4,6-8,10H,1,3,5H2;2,4,6,8,10H,1,3,5,7H2;1-2,4H,3H2;5-6H,2-4H2,1H3/t14-,16+;13-,15+;;7-,9+;2*8-,10+;;5-,6+/m11.111.1/s1.

What are the key properties of (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?

(1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate has a molecular weight of 2255.90 g/mol, XLogP of 22.45, 15 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 161199658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).