2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine

C155H191BBrF3N22O24 — CID 158951321

IUPAC2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(Br)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1.Nc1ccc(F)cc1N.OB(O)C1CC1
InChIInChI=1S/C34H41FN4O5.C24H25FN4O.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C6H7FN2.C3H7BO2/c1-33(2,3)43-31(41)37-26-19-25(35)11-9-22(26)18-28(40)24-17-23-10-12-27(29(21-7-8-21)30(23)36-20-24)38-13-15-39(16-14-38)32(42)44-34(4,5)6;25-19-5-3-16(20(26)13-19)12-22(30)18-11-17-4-6-21(29-9-7-27-8-10-29)23(15-1-2-15)24(17)28-14-18;1-5-30-22(28)18-14-17-8-9-19(20(16-6-7-16)21(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)17-7-6-15-12-16(20(26)27)13-23-19(15)18(17)14-4-5-14;1-5-28-19(26)15-12-14-6-7-16(17(22)18(14)23-13-15)24-8-10-25(11-9-24)20(27)29-21(2,3)4;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;7-4-1-2-5(8)6(9)3-4;5-4(6)3-1-2-3/h9-12,17,19-21H,7-8,13-16,18H2,1-6H3,(H,37,41);3-6,11,13-15,27H,1-2,7-10,12,26H2;8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;1-3H,8-9H2;3,5-6H,1-2H2
InChIKeyJLLQDBWOMJRNCI-UHFFFAOYSA-N
MW2894.07 g/mol
LogP27.28
Rot. Bonds25

About 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine

2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine (PubChem CID 158951321) has the molecular formula C155H191BBrF3N22O24 and a molecular weight of 2894.07 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine
PubChem CID158951321
Molecular FormulaC155H191BBrF3N22O24
Molecular Weight2894.07 g/mol
Exact Mass2891.36
IUPAC Name2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(Br)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1.Nc1ccc(F)cc1N.OB(O)C1CC1
InChIInChI=1S/C34H41FN4O5.C24H25FN4O.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C6H7FN2.C3H7BO2/c1-33(2,3)43-31(41)37-26-19-25(35)11-9-22(26)18-28(40)24-17-23-10-12-27(29(21-7-8-21)30(23)36-20-24)38-13-15-39(16-14-38)32(42)44-34(4,5)6;25-19-5-3-16(20(26)13-19)12-22(30)18-11-17-4-6-21(29-9-7-27-8-10-29)23(15-1-2-15)24(17)28-14-18;1-5-30-22(28)18-14-17-8-9-19(20(16-6-7-16)21(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)17-7-6-15-12-16(20(26)27)13-23-19(15)18(17)14-4-5-14;1-5-28-19(26)15-12-14-6-7-16(17(22)18(14)23-13-15)24-8-10-25(11-9-24)20(27)29-21(2,3)4;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;7-4-1-2-5(8)6(9)3-4;5-4(6)3-1-2-3/h9-12,17,19-21H,7-8,13-16,18H2,1-6H3,(H,37,41);3-6,11,13-15,27H,1-2,7-10,12,26H2;8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;1-3H,8-9H2;3,5-6H,1-2H2
InChIKeyJLLQDBWOMJRNCI-UHFFFAOYSA-N
XLogP27.28
TPSA563.70 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.07
LogP ≤ 527.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide
CID 157146666
2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
CID 157695518
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl 8-bromo-7-piperidin-1-ylquinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;bis(ethyl 8-cyclopropyl-7-piperidin-1-ylquinoline-3-carboxylate);ethyl 7-piperidin-1-ylquinoline-3-carboxylate
CID 157939800
2-(2-Amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 158065962
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-piperidin-1-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-piperidin-1-ylquinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-piperidin-1-ylquinoline-3-carboxylate;ethyl 7-piperidin-1-ylquinoline-3-carboxylate
CID 158232345
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-piperazin-1-ylquinoline-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 158246927
tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
CID 158393990
4-Bromo-2-nitrobenzaldehyde;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 158594595
2-(2-Amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl formate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine
CID 158837655
tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)-2-(3-phenylphenyl)ethanone
CID 159012838
4-Bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 159091924
2-(2-Amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 159328953

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine?
The IUPAC name of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine (CID 158951321) is 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(Br)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1.Nc1ccc(F)cc1N.OB(O)C1CC1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine?
The InChIKey is JLLQDBWOMJRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O5.C24H25FN4O.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C6H7FN2.C3H7BO2/c1-33(2,3)43-31(41)37-26-19-25(35)11-9-22(26)18-28(40)24-17-23-10-12-27(29(21-7-8-21)30(23)36-20-24)38-13-15-39(16-14-38)32(42)44-34(4,5)6;25-19-5-3-16(20(26)13-19)12-22(30)18-11-17-4-6-21(29-9-7-27-8-10-29)23(15-1-2-15)24(17)28-14-18;1-5-30-22(28)18-14-17-8-9-19(20(16-6-7-16)21(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)17-7-6-15-12-16(20(26)27)13-23-19(15)18(17)14-4-5-14;1-5-28-19(26)15-12-14-6-7-16(17(22)18(14)23-13-15)24-8-10-25(11-9-24)20(27)29-21(2,3)4;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;7-4-1-2-5(8)6(9)3-4;5-4(6)3-1-2-3/h9-12,17,19-21H,7-8,13-16,18H2,1-6H3,(H,37,41);3-6,11,13-15,27H,1-2,7-10,12,26H2;8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;1-3H,8-9H2;3,5-6H,1-2H2.
What are the key properties of 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine?
2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine has a molecular weight of 2894.07 g/mol, XLogP of 27.28, 25 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[8-cyclopropyl-3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 158951321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).