1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

C112H126BBrF4N14O23 — CID 158685524

IUPAC1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Fc1ccc(Br)cc1
InChIInChI=1S/C36H40FN5O5.C19H23N3O4.C17H25BN2O6.2C17H17FN2O4.C6H4BrF/c1-35(2,3)46-33(44)40-29-15-9-24(23-7-12-27(37)13-8-23)22-30(29)39-32(43)26-10-14-28-25(21-26)11-16-31(38-28)41-17-19-42(20-18-41)34(45)47-36(4,5)6;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)24-14(21)19-12-9-8-11(10-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18;2*1-17(2,3)24-16(21)19-14-9-6-12(10-15(14)20(22)23)11-4-7-13(18)8-5-11;7-5-1-3-6(8)4-2-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,43)(H,40,44);4-7,12H,8-11H2,1-3H3,(H,23,24);8-10H,1-7H3,(H,19,21);2*4-10H,1-3H3,(H,19,21);1-4H
InChIKeyIFRLEHDPJUJZQX-UHFFFAOYSA-N
MW2203.02 g/mol
LogP26.01
Rot. Bonds16

About 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 158685524) has the molecular formula C112H126BBrF4N14O23 and a molecular weight of 2203.02 g/mol. Its IUPAC name is 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
PubChem CID158685524
Molecular FormulaC112H126BBrF4N14O23
Molecular Weight2203.02 g/mol
Exact Mass2200.83
IUPAC Name1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Fc1ccc(Br)cc1
InChIInChI=1S/C36H40FN5O5.C19H23N3O4.C17H25BN2O6.2C17H17FN2O4.C6H4BrF/c1-35(2,3)46-33(44)40-29-15-9-24(23-7-12-27(37)13-8-23)22-30(29)39-32(43)26-10-14-28-25(21-26)11-16-31(38-28)41-17-19-42(20-18-41)34(45)47-36(4,5)6;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)24-14(21)19-12-9-8-11(10-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18;2*1-17(2,3)24-16(21)19-14-9-6-12(10-15(14)20(22)23)11-4-7-13(18)8-5-11;7-5-1-3-6(8)4-2-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,43)(H,40,44);4-7,12H,8-11H2,1-3H3,(H,23,24);8-10H,1-7H3,(H,19,21);2*4-10H,1-3H3,(H,19,21);1-4H
InChIKeyIFRLEHDPJUJZQX-UHFFFAOYSA-N
XLogP26.01
TPSA458.94 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.02
LogP ≤ 526.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 158293792
tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 159150231
lithium;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl N-[4-(4-fluorophenyl)-2-[2-oxo-2-(6-piperazin-1-yl-3-pyridinyl)ethyl]phenyl]carbamate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylate
CID 159516704
2-[2-amino-5-(3,5-difluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(3,5-difluorophenyl)phenyl]carbamate;tert-butyl N-(4-bromo-2-nitrophenyl)carbamate;tert-butyl 4-[5-[2-[5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[4-(3,5-difluorophenyl)-2-nitrophenyl]carbamate;(3,5-difluorophenyl)boronic acid;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 159683996
2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 160142641
2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;1-bromo-4-fluorobenzene;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;tert-butyl 4-[6-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168393616

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The IUPAC name of 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (CID 158685524) is 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1[N+](=O)[O-].CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Fc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is IFRLEHDPJUJZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O5.C19H23N3O4.C17H25BN2O6.2C17H17FN2O4.C6H4BrF/c1-35(2,3)46-33(44)40-29-15-9-24(23-7-12-27(37)13-8-23)22-30(29)39-32(43)26-10-14-28-25(21-26)11-16-31(38-28)41-17-19-42(20-18-41)34(45)47-36(4,5)6;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)24-14(21)19-12-9-8-11(10-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18;2*1-17(2,3)24-16(21)19-14-9-6-12(10-15(14)20(22)23)11-4-7-13(18)8-5-11;7-5-1-3-6(8)4-2-5/h7-16,21-22H,17-20H2,1-6H3,(H,39,43)(H,40,44);4-7,12H,8-11H2,1-3H3,(H,23,24);8-10H,1-7H3,(H,19,21);2*4-10H,1-3H3,(H,19,21);1-4H.
What are the key properties of 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 2203.02 g/mol, XLogP of 26.01, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluorobenzene;tert-butyl 4-[6-[[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinolin-2-yl]piperazine-1-carboxylate;bis(tert-butyl N-[4-(4-fluorophenyl)-2-nitrophenyl]carbamate);tert-butyl N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 158685524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).