1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

C94H88Cl4F2N22O6 — CID 160861802

About 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160861802) has the molecular formula C94H88Cl4F2N22O6 and a molecular weight of 1801.69 g/mol. Its IUPAC name is 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 160861802
• Molecular Formula: C94H88Cl4F2N22O6
• Molecular Weight: 1801.69 g/mol
• Exact Mass: 1798.60
• IUPAC Name: 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(C)ccc4[nH]ncc24)c3F)CC1.C=CC(=O)N1CCN(C2=NCC(=C)Nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)CC1.C=CC(=O)N1CCN(c2noc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2noc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C25H24ClFN6O.C25H25ClN6O.C22H19ClFN5O2.C22H20ClN5O2/c1-4-20(34)32-7-9-33(10-8-32)25-16-11-18(26)22(23(27)24(16)30-15(3)12-28-25)21-14(2)5-6-19-17(21)13-29-31-19;1-4-23(33)31-7-9-32(10-8-31)25-18-11-20(26)17(12-22(18)29-16(3)13-27-25)24-15(2)5-6-21-19(24)14-28-30-21;1-3-17(30)28-6-8-29(9-7-28)22-13-10-15(23)19(20(24)21(13)31-27-22)18-12(2)4-5-16-14(18)11-25-26-16;1-3-20(29)27-6-8-28(9-7-27)22-15-10-17(23)14(11-19(15)30-26-22)21-13(2)4-5-18-16(21)12-24-25-18/h4-6,11,13,30H,1,3,7-10,12H2,2H3,(H,29,31);4-6,11-12,14,29H,1,3,7-10,13H2,2H3,(H,28,30);3-5,10-11H,1,6-9H2,2H3,(H,25,26);3-5,10-12H,1,6-9H2,2H3,(H,24,25)
• InChIKey: SKOXUANTACBLKY-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 309.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.69
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	6
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-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 160861802) is 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NCC(=C)Nc3c2cc(Cl)c(-c2c(C)ccc4[nH]ncc24)c3F)CC1.C=CC(=O)N1CCN(C2=NCC(=C)Nc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc32)CC1.C=CC(=O)N1CCN(c2noc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2noc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SKOXUANTACBLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O.C25H25ClN6O.C22H19ClFN5O2.C22H20ClN5O2/c1-4-20(34)32-7-9-33(10-8-32)25-16-11-18(26)22(23(27)24(16)30-15(3)12-28-25)21-14(2)5-6-19-17(21)13-29-31-19;1-4-23(33)31-7-9-32(10-8-31)25-18-11-20(26)17(12-22(18)29-16(3)13-27-25)24-15(2)5-6-21-19(24)14-28-30-21;1-3-17(30)28-6-8-29(9-7-28)22-13-10-15(23)19(20(24)21(13)31-27-22)18-12(2)4-5-16-14(18)11-25-26-16;1-3-20(29)27-6-8-28(9-7-27)22-15-10-17(23)14(11-19(15)30-26-22)21-13(2)4-5-18-16(21)12-24-25-18/h4-6,11,13,30H,1,3,7-10,12H2,2H3,(H,29,31);4-6,11-12,14,29H,1,3,7-10,13H2,2H3,(H,28,30);3-5,10-11H,1,6-9H2,2H3,(H,25,26);3-5,10-12H,1,6-9H2,2H3,(H,24,25).

What are the key properties of 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1801.69 g/mol, XLogP of 17.03, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-9-fluoro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-2-methylidene-8-(5-methyl-1H-indazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160861802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).