(E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C143H142ClFN24O10 — CID 167593108

About (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

(E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 167593108) has the molecular formula C143H142ClFN24O10 and a molecular weight of 2411.32 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 167593108
• Molecular Formula: C143H142ClFN24O10
• Molecular Weight: 2411.32 g/mol
• Exact Mass: 2409.10
• IUPAC Name: (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2cc(F)ccc2O)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2Cl)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2[nH]cnc12.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2cn[nH]c12.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2n[nH]nc12
• InChI: InChI=1S/C21H21ClN2O.C21H21FN2O2.2C21H22N2O2.2C20H19N5O.C19H18N6O/c1-15-6-8-16(9-7-15)24-14-17-12-18(24)13-23(17)11-10-21(25)19-4-2-3-5-20(19)22;1-14-2-5-16(6-3-14)24-13-17-11-18(24)12-23(17)9-8-21(26)19-10-15(22)4-7-20(19)25;2*1-15-6-8-16(9-7-15)23-14-17-12-18(23)13-22(17)11-10-21(25)19-4-2-3-5-20(19)24;26-18(16-4-3-5-17-20(16)23-13-22-17)7-9-24-11-15-10-14(24)12-25(15)19-6-1-2-8-21-19;26-18(17-5-3-4-14-11-22-23-20(14)17)7-9-24-12-16-10-15(24)13-25(16)19-6-1-2-8-21-19;26-17(15-4-3-5-16-19(15)22-23-21-16)7-9-24-11-14-10-13(24)12-25(14)18-6-1-2-8-20-18/h2-11,17-18H,12-14H2,1H3;2-10,17-18,25H,11-13H2,1H3;2*2-11,17-18,24H,12-14H2,1H3;1-9,13-15H,10-12H2,(H,22,23);1-9,11,15-16H,10,12-13H2,(H,22,23);1-9,13-14H,10-12H2,(H,21,22,23)/b11-10+;9-8+;2*11-10+;3*9-7+/t4*17-,18-;14-,15-;15-,16-;13-,14-/m1111111/s1
• InChIKey: IRHZTBNHXYIOKA-KEBDJZCWSA-N
• XLogP: 21.77
• TPSA: 363.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.32
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 167593108) is (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2cc(F)ccc2O)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2Cl)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1.Cc1ccc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2ccccc2O)cc1.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2[nH]cnc12.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2cn[nH]c12.O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1cccc2n[nH]nc12.

What is the InChIKey of (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is IRHZTBNHXYIOKA-KEBDJZCWSA-N. The full InChI is InChI=1S/C21H21ClN2O.C21H21FN2O2.2C21H22N2O2.2C20H19N5O.C19H18N6O/c1-15-6-8-16(9-7-15)24-14-17-12-18(24)13-23(17)11-10-21(25)19-4-2-3-5-20(19)22;1-14-2-5-16(6-3-14)24-13-17-11-18(24)12-23(17)9-8-21(26)19-10-15(22)4-7-20(19)25;2*1-15-6-8-16(9-7-15)23-14-17-12-18(23)13-22(17)11-10-21(25)19-4-2-3-5-20(19)24;26-18(16-4-3-5-17-20(16)23-13-22-17)7-9-24-11-15-10-14(24)12-25(15)19-6-1-2-8-21-19;26-18(17-5-3-4-14-11-22-23-20(14)17)7-9-24-12-16-10-15(24)13-25(16)19-6-1-2-8-21-19;26-17(15-4-3-5-16-19(15)22-23-21-16)7-9-24-11-14-10-13(24)12-25(14)18-6-1-2-8-20-18/h2-11,17-18H,12-14H2,1H3;2-10,17-18,25H,11-13H2,1H3;2*2-11,17-18,24H,12-14H2,1H3;1-9,13-15H,10-12H2,(H,22,23);1-9,11,15-16H,10,12-13H2,(H,22,23);1-9,13-14H,10-12H2,(H,21,22,23)/b11-10+;9-8+;2*11-10+;3*9-7+/t4*17-,18-;14-,15-;15-,16-;13-,14-/m1111111/s1.

What are the key properties of (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

(E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 2411.32 g/mol, XLogP of 21.77, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1H-benzimidazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2H-benzotriazol-4-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(2-chlorophenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;bis((E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one);(E)-1-(1H-indazol-7-yl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167593108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).