8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride

C107H119BBr3Cl10F8N19O15 — CID 159547866

About 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride

8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride (PubChem CID 159547866) has the molecular formula C107H119BBr3Cl10F8N19O15 and a molecular weight of 2668.28 g/mol. Its IUPAC name is 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 159547866
• Molecular Formula: C107H119BBr3Cl10F8N19O15
• Molecular Weight: 2668.28 g/mol
• Exact Mass: 2659.35
• IUPAC Name: 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride
• SMILES: C1CCNCC1.C=CC(=O)Cl.CC.CC(C)(C)OC(=O)N1CCN(C2=Nc3c(cc(Cl)c(Br)c3F)C(=O)NC2)CC1.CC(C)(C)OC(=O)N1CCN(C2=Nc3c(cc(Cl)c(Br)c3F)C(Cl)=NC2)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N=C(N1CCN(C(=O)OC(C)(C)C)CC1)CNC2=O.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N=C(N1CCNCC1)CNC2=O.COc1cccc(F)c1B(O)O.Cl.Fc1c(Br)c(Cl)cc2c1N=C(Cl)CN=C2Cl
• InChI: InChI=1S/C25H27ClF2N4O4.C20H19ClF2N4O2.C18H20BrCl2FN4O2.C18H21BrClFN4O3.C9H3BrCl3FN2.C7H8BFO3.C5H11N.C3H3ClO.C2H6.ClH/c1-25(2,3)36-24(34)32-10-8-31(9-11-32)18-13-29-23(33)14-12-15(26)19(21(28)22(14)30-18)20-16(27)6-5-7-17(20)35-4;1-29-14-4-2-3-13(22)17(14)16-12(21)9-11-19(18(16)23)26-15(10-25-20(11)28)27-7-5-24-6-8-27;1-18(2,3)28-17(27)26-6-4-25(5-7-26)12-9-23-16(21)10-8-11(20)13(19)14(22)15(10)24-12;1-18(2,3)28-17(27)25-6-4-24(5-7-25)12-9-22-16(26)10-8-11(20)13(19)14(21)15(10)23-12;10-6-4(11)1-3-8(7(6)14)16-5(12)2-15-9(3)13;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-4-6-5-3-1;1-2-3(4)5;1-2;/h5-7,12H,8-11,13H2,1-4H3,(H,29,33);2-4,9,24H,5-8,10H2,1H3,(H,25,28);8H,4-7,9H2,1-3H3;8H,4-7,9H2,1-3H3,(H,22,26);1H,2H2;2-4,10-11H,1H3;6H,1-5H2;2H,1H2;1-2H3;1H
• InChIKey: JVLDMUVEOAWTDH-UHFFFAOYSA-N
• XLogP: 23.15
• TPSA: 384.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 7
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2668.28
LogP ≤ 5	23.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride (CID 159547866) is 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride is C1CCNCC1.C=CC(=O)Cl.CC.CC(C)(C)OC(=O)N1CCN(C2=Nc3c(cc(Cl)c(Br)c3F)C(=O)NC2)CC1.CC(C)(C)OC(=O)N1CCN(C2=Nc3c(cc(Cl)c(Br)c3F)C(Cl)=NC2)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N=C(N1CCN(C(=O)OC(C)(C)C)CC1)CNC2=O.COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N=C(N1CCNCC1)CNC2=O.COc1cccc(F)c1B(O)O.Cl.Fc1c(Br)c(Cl)cc2c1N=C(Cl)CN=C2Cl.

What is the InChIKey of 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride?

The InChIKey is JVLDMUVEOAWTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4.C20H19ClF2N4O2.C18H20BrCl2FN4O2.C18H21BrClFN4O3.C9H3BrCl3FN2.C7H8BFO3.C5H11N.C3H3ClO.C2H6.ClH/c1-25(2,3)36-24(34)32-10-8-31(9-11-32)18-13-29-23(33)14-12-15(26)19(21(28)22(14)30-18)20-16(27)6-5-7-17(20)35-4;1-29-14-4-2-3-13(22)17(14)16-12(21)9-11-19(18(16)23)26-15(10-25-20(11)28)27-7-5-24-6-8-27;1-18(2,3)28-17(27)26-6-4-25(5-7-26)12-9-23-16(21)10-8-11(20)13(19)14(22)15(10)24-12;1-18(2,3)28-17(27)25-6-4-24(5-7-25)12-9-22-16(26)10-8-11(20)13(19)14(21)15(10)23-12;10-6-4(11)1-3-8(7(6)14)16-5(12)2-15-9(3)13;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-4-6-5-3-1;1-2-3(4)5;1-2;/h5-7,12H,8-11,13H2,1-4H3,(H,29,33);2-4,9,24H,5-8,10H2,1H3,(H,25,28);8H,4-7,9H2,1-3H3;8H,4-7,9H2,1-3H3,(H,22,26);1H,2H2;2-4,10-11H,1H3;6H,1-5H2;2H,1H2;1-2H3;1H.

What are the key properties of 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride?

8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride has a molecular weight of 2668.28 g/mol, XLogP of 23.15, 7 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2,5,7-trichloro-9-fluoro-3H-1,4-benzodiazepine;tert-butyl 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(8-bromo-5,7-dichloro-9-fluoro-3H-1,4-benzodiazepin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-piperazin-1-yl-3,4-dihydro-1,4-benzodiazepin-5-one;ethane;(2-fluoro-6-methoxyphenyl)boronic acid;piperidine;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 159547866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).