1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride

C182H211B2Br5Cl3N24O25S2- — CID 163770761

IUPAC1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride
SMILESC.CC1(C)OB(c2c[nH]c(=O)c3[nH]ccc23)OC1(C)C.CN1CCCN(CCOc2ccc(-c3ccc4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(-c3ccc4cc(Br)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1=O.CN1CCCN(CCOc2ccc(Br)cc2)CC1=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCCN(C)C(=O)C7)cc6)ccc5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)[O-])cc1.Cl.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.O=C1CN(CCOc2ccc(Br)cc2)CCCN1.O=C1CNCCCN1
InChIInChI=1S/C38H37N5O5S.C31H31N5O3.C23H24BrN3O2.C20H31BN2O4.C14H19BrN2O2.C13H17BN2O3.C13H17BrN2O2.C9H5BrClN.C8H8BrClO.C7H8O2S.C5H10N2O.CH4.ClH/c1-26-5-13-31(14-6-26)49(46,47)43-20-17-32-33(24-41(3)38(45)37(32)43)28-9-15-35-29(23-28)10-16-34(39-35)27-7-11-30(12-8-27)48-22-21-42-19-4-18-40(2)36(44)25-42;1-34-14-3-15-36(20-29(34)37)16-17-39-24-8-4-21(5-9-24)27-11-7-23-18-22(6-10-28(23)33-27)26-19-35(2)31(38)30-25(26)12-13-32-30;1-26-11-2-12-27(16-23(26)28)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-19(2)20(3,4)27-21(26-19)16-7-9-17(10-8-16)25-14-13-23-12-6-11-22(5)18(24)15-23;1-16-7-2-8-17(11-14(16)18)9-10-19-13-5-3-12(15)4-6-13;1-12(2)13(3,4)19-14(18-12)9-7-16-11(17)10-8(9)5-6-15-10;14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-6-2-4-7(5-3-6)10(8)9;8-5-4-6-2-1-3-7-5;;/h5-17,20,23-24H,4,18-19,21-22,25H2,1-3H3;4-13,18-19,32H,3,14-17,20H2,1-2H3;3-10,15H,2,11-14,16H2,1H3;7-10H,6,11-15H2,1-5H3;3-6H,2,7-11H2,1H3;5-7,15H,1-4H3,(H,16,17);2-5H,1,6-10H2,(H,15,17);1-5H;1-4H,5-6H2;2-5H,1H3,(H,8,9);6H,1-4H2,(H,7,8);1H4;1H/p-1
InChIKeyCZQBKSUGPNOUQO-UHFFFAOYSA-M
MW3726.47 g/mol
LogP28.24
Rot. Bonds37

About 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride

1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride (PubChem CID 163770761) has the molecular formula C182H211B2Br5Cl3N24O25S2- and a molecular weight of 3726.47 g/mol. Its IUPAC name is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride.

Molecular Properties

Compound Name1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride
PubChem CID163770761
Molecular FormulaC182H211B2Br5Cl3N24O25S2-
Molecular Weight3726.47 g/mol
Exact Mass3718.06
IUPAC Name1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride
SMILESC.CC1(C)OB(c2c[nH]c(=O)c3[nH]ccc23)OC1(C)C.CN1CCCN(CCOc2ccc(-c3ccc4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(-c3ccc4cc(Br)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1=O.CN1CCCN(CCOc2ccc(Br)cc2)CC1=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCCN(C)C(=O)C7)cc6)ccc5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)[O-])cc1.Cl.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.O=C1CN(CCOc2ccc(Br)cc2)CCCN1.O=C1CNCCCN1
InChIInChI=1S/C38H37N5O5S.C31H31N5O3.C23H24BrN3O2.C20H31BN2O4.C14H19BrN2O2.C13H17BN2O3.C13H17BrN2O2.C9H5BrClN.C8H8BrClO.C7H8O2S.C5H10N2O.CH4.ClH/c1-26-5-13-31(14-6-26)49(46,47)43-20-17-32-33(24-41(3)38(45)37(32)43)28-9-15-35-29(23-28)10-16-34(39-35)27-7-11-30(12-8-27)48-22-21-42-19-4-18-40(2)36(44)25-42;1-34-14-3-15-36(20-29(34)37)16-17-39-24-8-4-21(5-9-24)27-11-7-23-18-22(6-10-28(23)33-27)26-19-35(2)31(38)30-25(26)12-13-32-30;1-26-11-2-12-27(16-23(26)28)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-19(2)20(3,4)27-21(26-19)16-7-9-17(10-8-16)25-14-13-23-12-6-11-22(5)18(24)15-23;1-16-7-2-8-17(11-14(16)18)9-10-19-13-5-3-12(15)4-6-13;1-12(2)13(3,4)19-14(18-12)9-7-16-11(17)10-8(9)5-6-15-10;14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-6-2-4-7(5-3-6)10(8)9;8-5-4-6-2-1-3-7-5;;/h5-17,20,23-24H,4,18-19,21-22,25H2,1-3H3;4-13,18-19,32H,3,14-17,20H2,1-2H3;3-10,15H,2,11-14,16H2,1H3;7-10H,6,11-15H2,1-5H3;3-6H,2,7-11H2,1H3;5-7,15H,1-4H3,(H,16,17);2-5H,1,6-10H2,(H,15,17);1-5H;1-4H,5-6H2;2-5H,1H3,(H,8,9);6H,1-4H2,(H,7,8);1H4;1H/p-1
InChIKeyCZQBKSUGPNOUQO-UHFFFAOYSA-M
XLogP28.24
TPSA531.95 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds37
Heavy Atoms243
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003726.47
LogP ≤ 528.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride?
The IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride (CID 163770761) is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride.
What is the SMILES notation for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride?
The canonical SMILES for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride is C.CC1(C)OB(c2c[nH]c(=O)c3[nH]ccc23)OC1(C)C.CN1CCCN(CCOc2ccc(-c3ccc4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(-c3ccc4cc(Br)ccc4n3)cc2)CC1=O.CN1CCCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1=O.CN1CCCN(CCOc2ccc(Br)cc2)CC1=O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCCN(C)C(=O)C7)cc6)ccc5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)[O-])cc1.Cl.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.O=C1CN(CCOc2ccc(Br)cc2)CCCN1.O=C1CNCCCN1.
What is the InChIKey of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride?
The InChIKey is CZQBKSUGPNOUQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H37N5O5S.C31H31N5O3.C23H24BrN3O2.C20H31BN2O4.C14H19BrN2O2.C13H17BN2O3.C13H17BrN2O2.C9H5BrClN.C8H8BrClO.C7H8O2S.C5H10N2O.CH4.ClH/c1-26-5-13-31(14-6-26)49(46,47)43-20-17-32-33(24-41(3)38(45)37(32)43)28-9-15-35-29(23-28)10-16-34(39-35)27-7-11-30(12-8-27)48-22-21-42-19-4-18-40(2)36(44)25-42;1-34-14-3-15-36(20-29(34)37)16-17-39-24-8-4-21(5-9-24)27-11-7-23-18-22(6-10-28(23)33-27)26-19-35(2)31(38)30-25(26)12-13-32-30;1-26-11-2-12-27(16-23(26)28)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-19(2)20(3,4)27-21(26-19)16-7-9-17(10-8-16)25-14-13-23-12-6-11-22(5)18(24)15-23;1-16-7-2-8-17(11-14(16)18)9-10-19-13-5-3-12(15)4-6-13;1-12(2)13(3,4)19-14(18-12)9-7-16-11(17)10-8(9)5-6-15-10;14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-6-2-4-7(5-3-6)10(8)9;8-5-4-6-2-1-3-7-5;;/h5-17,20,23-24H,4,18-19,21-22,25H2,1-3H3;4-13,18-19,32H,3,14-17,20H2,1-2H3;3-10,15H,2,11-14,16H2,1H3;7-10H,6,11-15H2,1-5H3;3-6H,2,7-11H2,1H3;5-7,15H,1-4H3,(H,16,17);2-5H,1,6-10H2,(H,15,17);1-5H;1-4H,5-6H2;2-5H,1H3,(H,8,9);6H,1-4H2,(H,7,8);1H4;1H/p-1.
What are the key properties of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride?
1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride has a molecular weight of 3726.47 g/mol, XLogP of 28.24, 37 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one;4-[2-(4-bromophenoxy)ethyl]-1-methyl-1,4-diazepan-2-one;4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1-methyl-1,4-diazepan-2-one;1,4-diazepan-2-one;methane;4-methylbenzenesulfinate;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-4-[2-[4-[2-(4-methyl-3-oxo-1,4-diazepan-1-yl)ethoxy]phenyl]quinolin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one;1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-1,4-diazepan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-c]pyridin-7-one;hydrochloride is sourced from PubChem (CID 163770761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).