7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane

C131H158BBr5Cl8F6N26O16 — CID 161462484

IUPAC7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane
SMILESC=Cc1nc(Cl)c2cc(Cl)c(Br)c(F)c2n1.C=Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.CC(C)(C)OC(=O)N1CCNCC1.CCC.CN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.COC(=O)c1cc(Cl)c(Br)c(F)c1N.Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CCN(C)C)nc2c1F.Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O.O=c1[nH]c(CCCl)nc2c(F)c(Br)c(Cl)cc12.[C-]#[N+]CCOC
InChIInChI=1S/C34H43ClFN7O3.C21H28BrClFN5O2.C19H21BrClFN4O2.C13H17BN2O3.C10H6BrCl2FN2O.C10H4BrCl2FN2.C9H18N2O2.C8H6BrClFNO2.C4H7NO.C3H8/c1-21-10-11-25-23(20-37-43(25)27-9-7-8-18-45-27)28(21)29-24(35)19-22-31(30(29)36)38-26(12-13-40(5)6)39-32(22)41-14-16-42(17-15-41)33(44)46-34(2,3)4;1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5;1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4;1-9-5-6-11-10(13(9)14(17)18)8-15-16(11)12-4-2-3-7-19-12;11-7-5(13)3-4-9(8(7)14)15-6(1-2-12)16-10(4)17;1-2-6-15-9-4(10(13)16-6)3-5(12)7(11)8(9)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-14-8(13)3-2-4(10)5(9)6(11)7(3)12;1-5-3-4-6-2;1-3-2/h10-11,19-20,27H,7-9,12-18H2,1-6H3;12H,6-11H2,1-5H3;5,10H,1,6-9H2,2-4H3;5-6,8,12,17-18H,2-4,7H2,1H3;3H,1-2H2,(H,15,16,17);2-3H,1H2;10H,4-7H2,1-3H3;2H,12H2,1H3;3-4H2,2H3;3H2,1-2H3
InChIKeyWBZOKPSZQDUZFU-UHFFFAOYSA-N
MW3160.81 g/mol
LogP29.71
Rot. Bonds20

About 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane

7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane (PubChem CID 161462484) has the molecular formula C131H158BBr5Cl8F6N26O16 and a molecular weight of 3160.81 g/mol. Its IUPAC name is 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane.

Molecular Properties

Compound Name7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane
PubChem CID161462484
Molecular FormulaC131H158BBr5Cl8F6N26O16
Molecular Weight3160.81 g/mol
Exact Mass3150.58
IUPAC Name7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane
SMILESC=Cc1nc(Cl)c2cc(Cl)c(Br)c(F)c2n1.C=Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.CC(C)(C)OC(=O)N1CCNCC1.CCC.CN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.COC(=O)c1cc(Cl)c(Br)c(F)c1N.Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CCN(C)C)nc2c1F.Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O.O=c1[nH]c(CCCl)nc2c(F)c(Br)c(Cl)cc12.[C-]#[N+]CCOC
InChIInChI=1S/C34H43ClFN7O3.C21H28BrClFN5O2.C19H21BrClFN4O2.C13H17BN2O3.C10H6BrCl2FN2O.C10H4BrCl2FN2.C9H18N2O2.C8H6BrClFNO2.C4H7NO.C3H8/c1-21-10-11-25-23(20-37-43(25)27-9-7-8-18-45-27)28(21)29-24(35)19-22-31(30(29)36)38-26(12-13-40(5)6)39-32(22)41-14-16-42(17-15-41)33(44)46-34(2,3)4;1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5;1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4;1-9-5-6-11-10(13(9)14(17)18)8-15-16(11)12-4-2-3-7-19-12;11-7-5(13)3-4-9(8(7)14)15-6(1-2-12)16-10(4)17;1-2-6-15-9-4(10(13)16-6)3-5(12)7(11)8(9)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-14-8(13)3-2-4(10)5(9)6(11)7(3)12;1-5-3-4-6-2;1-3-2/h10-11,19-20,27H,7-9,12-18H2,1-6H3;12H,6-11H2,1-5H3;5,10H,1,6-9H2,2-4H3;5-6,8,12,17-18H,2-4,7H2,1H3;3H,1-2H2,(H,15,16,17);2-3H,1H2;10H,4-7H2,1-3H3;2H,12H2,1H3;3-4H2,2H3;3H2,1-2H3
InChIKeyWBZOKPSZQDUZFU-UHFFFAOYSA-N
XLogP29.71
TPSA455.73 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003160.81
LogP ≤ 529.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane with MolForge

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Related Compounds

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;propane;thionyl dichloride
CID 157600025
2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;N-(7-bromo-6-chloro-8-fluoro-4-piperidin-1-ylquinazolin-2-yl)-N',N'-dimethylethane-1,2-diamine;7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N',N'-dimethylethane-1,2-diamine;methane;palladium;prop-2-enoyl chloride;tetrakis(triphenylphosphane);urea
CID 158415994
7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-6-chloro-2-ethenyl-8-fluoro-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane
CID 158881972
2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;N,N-diethylethanamine;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;propane;prop-2-enoyl chloride;thionyl dichloride
CID 160955168
2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;N-(7-bromo-6-chloro-8-fluoro-4-piperidin-1-ylquinazolin-2-yl)-N',N'-dimethylethane-1,2-diamine;7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N',N'-dimethylethane-1,2-diamine;palladium;prop-2-enoyl chloride;tetrakis(triphenylphosphane);urea
CID 161979859
2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride
CID 164956853
2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-2-(chloromethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-(chloromethyl)-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;chloro(isocyano)methane;methane;methanol;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;(5-methyl-1H-indazol-4-yl)boronic acid;N-methylmethanamine;thionyl dichloride
CID 167631150

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane?
The IUPAC name of 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane (CID 161462484) is 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane.
What is the SMILES notation for 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane?
The canonical SMILES for 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane is C=Cc1nc(Cl)c2cc(Cl)c(Br)c(F)c2n1.C=Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.CC(C)(C)OC(=O)N1CCNCC1.CCC.CN(C)CCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Br)c(F)c2n1.COC(=O)c1cc(Cl)c(Br)c(F)c1N.Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CCN(C)C)nc2c1F.Cc1ccc2c(cnn2C2CCCCO2)c1B(O)O.O=c1[nH]c(CCCl)nc2c(F)c(Br)c(Cl)cc12.[C-]#[N+]CCOC.
What is the InChIKey of 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane?
The InChIKey is WBZOKPSZQDUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClFN7O3.C21H28BrClFN5O2.C19H21BrClFN4O2.C13H17BN2O3.C10H6BrCl2FN2O.C10H4BrCl2FN2.C9H18N2O2.C8H6BrClFNO2.C4H7NO.C3H8/c1-21-10-11-25-23(20-37-43(25)27-9-7-8-18-45-27)28(21)29-24(35)19-22-31(30(29)36)38-26(12-13-40(5)6)39-32(22)41-14-16-42(17-15-41)33(44)46-34(2,3)4;1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-13-12-14(23)16(22)17(24)18(13)25-15(26-19)6-7-27(4)5;1-5-13-23-16-11(10-12(21)14(20)15(16)22)17(24-13)25-6-8-26(9-7-25)18(27)28-19(2,3)4;1-9-5-6-11-10(13(9)14(17)18)8-15-16(11)12-4-2-3-7-19-12;11-7-5(13)3-4-9(8(7)14)15-6(1-2-12)16-10(4)17;1-2-6-15-9-4(10(13)16-6)3-5(12)7(11)8(9)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-14-8(13)3-2-4(10)5(9)6(11)7(3)12;1-5-3-4-6-2;1-3-2/h10-11,19-20,27H,7-9,12-18H2,1-6H3;12H,6-11H2,1-5H3;5,10H,1,6-9H2,2-4H3;5-6,8,12,17-18H,2-4,7H2,1H3;3H,1-2H2,(H,15,16,17);2-3H,1H2;10H,4-7H2,1-3H3;2H,12H2,1H3;3-4H2,2H3;3H2,1-2H3.
What are the key properties of 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane?
7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane has a molecular weight of 3160.81 g/mol, XLogP of 29.71, 20 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane is sourced from PubChem (CID 161462484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).