tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

C102H99B2Br4Cl5F8N16O17 — CID 160531210

About tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (PubChem CID 160531210) has the molecular formula C102H99B2Br4Cl5F8N16O17 and a molecular weight of 2491.50 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

• Compound Name: tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
• PubChem CID: 160531210
• Molecular Formula: C102H99B2Br4Cl5F8N16O17
• Molecular Weight: 2491.50 g/mol
• Exact Mass: 2484.26
• IUPAC Name: tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
• SMILES: BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(Br)c(Cl)cc23)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(N)=O)cnc2c1F.COc1cccc(F)c1B(O)O
• InChI: InChI=1S/C26H27ClF2N4O4.C24H21ClF2N4O3.C23H19ClF2N4O3.C19H21BrClFN4O3.C7H8BFO3.C3H3ClO.BBr3/c1-26(2,3)37-25(35)33-10-8-32(9-11-33)23-14-12-16(27)19(20-17(28)6-5-7-18(20)36-4)21(29)22(14)31-13-15(23)24(30)34;1-3-18(32)30-7-9-31(10-8-30)23-13-11-15(25)19(20-16(26)5-4-6-17(20)34-2)21(27)22(13)29-12-14(23)24(28)33;1-2-17(32)29-6-8-30(9-7-29)22-12-10-14(24)18(19-15(25)4-3-5-16(19)31)20(26)21(12)28-11-13(22)23(27)33;1-19(2,3)29-18(28)26-6-4-25(5-7-26)16-10-8-12(21)13(20)14(22)15(10)24-9-11(16)17(23)27;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3,(H2,30,34);3-6,11-12H,1,7-10H2,2H3,(H2,28,33);2-5,10-11,31H,1,6-9H2,(H2,27,33);8-9H,4-7H2,1-3H3,(H2,23,27);2-4,10-11H,1H3;2H,1H2
• InChIKey: QVOHMKCGHRCBJX-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 442.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.50
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The IUPAC name of tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (CID 160531210) is tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.

What is the SMILES notation for tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The canonical SMILES for tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2c(C(N)=O)cnc3c(F)c(Br)c(Cl)cc23)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(N)=O)cnc2c1F.COc1cccc(F)c1B(O)O.

What is the InChIKey of tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

The InChIKey is QVOHMKCGHRCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4.C24H21ClF2N4O3.C23H19ClF2N4O3.C19H21BrClFN4O3.C7H8BFO3.C3H3ClO.BBr3/c1-26(2,3)37-25(35)33-10-8-32(9-11-33)23-14-12-16(27)19(20-17(28)6-5-7-18(20)36-4)21(29)22(14)31-13-15(23)24(30)34;1-3-18(32)30-7-9-31(10-8-30)23-13-11-15(25)19(20-16(26)5-4-6-17(20)34-2)21(27)22(13)29-12-14(23)24(28)33;1-2-17(32)29-6-8-30(9-7-29)22-12-10-14(24)18(19-15(25)4-3-5-16(19)31)20(26)21(12)28-11-13(22)23(27)33;1-19(2,3)29-18(28)26-6-4-25(5-7-26)16-10-8-12(21)13(20)14(22)15(10)24-9-11(16)17(23)27;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h5-7,12-13H,8-11H2,1-4H3,(H2,30,34);3-6,11-12H,1,7-10H2,2H3,(H2,28,33);2-5,10-11,31H,1,6-9H2,(H2,27,33);8-9H,4-7H2,1-3H3,(H2,23,27);2-4,10-11H,1H3;2H,1H2;.

What are the key properties of tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?

tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane has a molecular weight of 2491.50 g/mol, XLogP of 18.80, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 160531210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).