1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

C92H86Cl4F2N24O4 — CID 158142254

About 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158142254) has the molecular formula C92H86Cl4F2N24O4 and a molecular weight of 1771.67 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158142254
• Molecular Formula: C92H86Cl4F2N24O4
• Molecular Weight: 1771.67 g/mol
• Exact Mass: 1768.60
• IUPAC Name: 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2C=CC=Nc3c2cc(Cl)c(-c2c(C)ccc4[nH]ncc24)c3F)CC1.C=CC(=O)N1CCC(N2C=CC=Nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)CC1.C=CC(=O)N1CCN(c2nnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2nnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1
• InChI: InChI=1S/C25H23ClFN5O.C25H24ClN5O.C21H19ClFN7O.C21H20ClN7O/c1-3-21(33)31-11-7-16(8-12-31)32-10-4-9-28-25-20(32)13-18(26)23(24(25)27)22-15(2)5-6-19-17(22)14-29-30-19;1-3-24(32)30-11-7-17(8-12-30)31-10-4-9-27-22-13-18(20(26)14-23(22)31)25-16(2)5-6-21-19(25)15-28-29-21;1-3-16(31)28-6-8-29(9-7-28)21-27-26-20-19(23)18(14(22)11-30(20)21)17-12(2)4-5-15-13(17)10-24-25-15;1-3-19(30)27-6-8-28(9-7-27)21-26-25-18-10-14(16(22)12-29(18)21)20-13(2)4-5-17-15(20)11-23-24-17/h3-6,9-10,13-14,16H,1,7-8,11-12H2,2H3,(H,29,30);3-6,9-10,13-15,17H,1,7-8,11-12H2,2H3,(H,28,29);3-5,10-11H,1,6-9H2,2H3,(H,24,25);3-5,10-12H,1,6-9H2,2H3,(H,23,24)
• InChIKey: FUBWXHBGCPYZNZ-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 294.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.67
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 158142254) is 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2C=CC=Nc3c2cc(Cl)c(-c2c(C)ccc4[nH]ncc24)c3F)CC1.C=CC(=O)N1CCC(N2C=CC=Nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)CC1.C=CC(=O)N1CCN(c2nnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.C=CC(=O)N1CCN(c2nnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cn23)CC1.

What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FUBWXHBGCPYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O.C25H24ClN5O.C21H19ClFN7O.C21H20ClN7O/c1-3-21(33)31-11-7-16(8-12-31)32-10-4-9-28-25-20(32)13-18(26)23(24(25)27)22-15(2)5-6-19-17(22)14-29-30-19;1-3-24(32)30-11-7-17(8-12-30)31-10-4-9-27-22-13-18(20(26)14-23(22)31)25-16(2)5-6-21-19(25)15-28-29-21;1-3-16(31)28-6-8-29(9-7-28)21-27-26-20-19(23)18(14(22)11-30(20)21)17-12(2)4-5-15-13(17)10-24-25-15;1-3-19(30)27-6-8-28(9-7-27)21-26-25-18-10-14(16(22)12-29(18)21)20-13(2)4-5-17-15(20)11-23-24-17/h3-6,9-10,13-14,16H,1,7-8,11-12H2,2H3,(H,29,30);3-6,9-10,13-15,17H,1,7-8,11-12H2,2H3,(H,28,29);3-5,10-11H,1,6-9H2,2H3,(H,24,25);3-5,10-12H,1,6-9H2,2H3,(H,23,24).

What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1771.67 g/mol, XLogP of 17.23, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-chloro-7-(5-methyl-1H-indazol-4-yl)-1,5-benzodiazepin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158142254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).