N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide

C166H186Cl4N28O25 — CID 160932419

IUPACN-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(C)c32)OCCOCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCC(=O)N4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(OC)c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)N(C)CCN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCCN4C)C1
InChIInChI=1S/C31H38N4O6.C28H31ClN4O5.C27H31ClN6O2.C27H28ClN5O4.C27H30N4O5.C26H28ClN5O3/c1-4-27(36)34-11-6-5-10-24(20-34)35-28-22(3)29-26(40-16-14-38-12-13-39-15-17-41-29)19-25(28)32-31(35)33-30(37)23-9-7-8-21(2)18-23;1-3-23(34)32-10-5-4-9-20(17-32)33-25-21(16-22-26(24(25)29)38-14-12-36-11-13-37-22)30-28(33)31-27(35)19-8-6-7-18(2)15-19;1-4-22(35)33-13-9-8-12-19(17-33)34-24-20(16-21-25(23(24)28)32(3)15-14-31(21)2)29-27(34)30-26(36)18-10-6-5-7-11-18;1-4-21(34)32-11-6-5-10-18(14-32)33-24-19(13-20-25(23(24)28)37-15-22(35)31(20)3)29-27(33)30-26(36)17-9-7-8-16(2)12-17;1-4-22(32)30-11-6-5-10-19(16-30)31-23-20(15-21-24(25(23)34-3)36-13-12-35-21)28-27(31)29-26(33)18-9-7-8-17(2)14-18;1-3-21(33)31-12-8-7-11-18(16-31)32-23-19(15-20-24(22(23)27)35-14-13-30(20)2)28-26(32)29-25(34)17-9-5-4-6-10-17/h4,7-9,18-19,24H,1,5-6,10-17,20H2,2-3H3,(H,32,33,37);3,6-8,15-16,20H,1,4-5,9-14,17H2,2H3,(H,30,31,35);4-7,10-11,16,19H,1,8-9,12-15,17H2,2-3H3,(H,29,30,36);4,7-9,12-13,18H,1,5-6,10-11,14-15H2,2-3H3,(H,29,30,36);4,7-9,14-15,19H,1,5-6,10-13,16H2,2-3H3,(H,28,29,33);3-6,9-10,15,18H,1,7-8,11-14,16H2,2H3,(H,28,29,34)/t24-;20-;19-;18-;19-;18-/m111111/s1
InChIKeySTKYLMLMZLQVAD-SCOYZRRRSA-N
MW3115.30 g/mol
LogP26.77
Rot. Bonds25

About N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide

N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide (PubChem CID 160932419) has the molecular formula C166H186Cl4N28O25 and a molecular weight of 3115.30 g/mol. Its IUPAC name is N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide
PubChem CID160932419
Molecular FormulaC166H186Cl4N28O25
Molecular Weight3115.30 g/mol
Exact Mass3111.29
IUPAC NameN-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(C)c32)OCCOCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCC(=O)N4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(OC)c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)N(C)CCN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCCN4C)C1
InChIInChI=1S/C31H38N4O6.C28H31ClN4O5.C27H31ClN6O2.C27H28ClN5O4.C27H30N4O5.C26H28ClN5O3/c1-4-27(36)34-11-6-5-10-24(20-34)35-28-22(3)29-26(40-16-14-38-12-13-39-15-17-41-29)19-25(28)32-31(35)33-30(37)23-9-7-8-21(2)18-23;1-3-23(34)32-10-5-4-9-20(17-32)33-25-21(16-22-26(24(25)29)38-14-12-36-11-13-37-22)30-28(33)31-27(35)19-8-6-7-18(2)15-19;1-4-22(35)33-13-9-8-12-19(17-33)34-24-20(16-21-25(23(24)28)32(3)15-14-31(21)2)29-27(34)30-26(36)18-10-6-5-7-11-18;1-4-21(34)32-11-6-5-10-18(14-32)33-24-19(13-20-25(23(24)28)37-15-22(35)31(20)3)29-27(33)30-26(36)17-9-7-8-16(2)12-17;1-4-22(32)30-11-6-5-10-19(16-30)31-23-20(15-21-24(25(23)34-3)36-13-12-35-21)28-27(31)29-26(33)18-9-7-8-17(2)14-18;1-3-21(33)31-12-8-7-11-18(16-31)32-23-19(15-20-24(22(23)27)35-14-13-30(20)2)28-26(32)29-25(34)17-9-5-4-6-10-17/h4,7-9,18-19,24H,1,5-6,10-17,20H2,2-3H3,(H,32,33,37);3,6-8,15-16,20H,1,4-5,9-14,17H2,2H3,(H,30,31,35);4-7,10-11,16,19H,1,8-9,12-15,17H2,2-3H3,(H,29,30,36);4,7-9,12-13,18H,1,5-6,10-11,14-15H2,2-3H3,(H,29,30,36);4,7-9,14-15,19H,1,5-6,10-13,16H2,2-3H3,(H,28,29,33);3-6,9-10,15,18H,1,7-8,11-14,16H2,2H3,(H,28,29,34)/t24-;20-;19-;18-;19-;18-/m111111/s1
InChIKeySTKYLMLMZLQVAD-SCOYZRRRSA-N
XLogP26.77
TPSA544.17 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds25
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003115.30
LogP ≤ 526.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide with MolForge

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Related Compounds

3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide
CID 118400789
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 126732330
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-8-oxo-9H-imidazo[4,5-f][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide;N-[6-(2-methoxyethyl)-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]-3-methylbenzamide;3-methyl-N-[9-methyl-8-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-f][1,4]benzoxazin-2-yl]benzamide;3-methyl-N-[6-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-h][1,4]benzoxazin-2-yl]benzamide;2-methyl-N-[2-oxo-9-[(3R)-1-prop-2-enoylazepan-3-yl]-1,4-dihydroimidazo[4,5-h][3,1]benzoxazin-8-yl]pyridine-4-carboxamide
CID 161317101
2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide
CID 129266163
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
1-[(3R)-3-[4-[2-(3-methylphenyl)-2-oxoethyl]-10,13,16-trioxa-3,5-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2(6),4,7-tetraen-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 159264983
N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 126732131
N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 144927533
N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914012
N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 144927549
N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 118401999

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide?
The IUPAC name of N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide (CID 160932419) is N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide.
What is the SMILES notation for N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide?
The canonical SMILES for N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(C)c32)OCCOCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCC(=O)N4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(Cl)c32)OCCOCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C)c3)nc3cc4c(c(OC)c32)OCCO4)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)N(C)CCN4C)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc4c(c(Cl)c32)OCCN4C)C1.
What is the InChIKey of N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide?
The InChIKey is STKYLMLMZLQVAD-SCOYZRRRSA-N. The full InChI is InChI=1S/C31H38N4O6.C28H31ClN4O5.C27H31ClN6O2.C27H28ClN5O4.C27H30N4O5.C26H28ClN5O3/c1-4-27(36)34-11-6-5-10-24(20-34)35-28-22(3)29-26(40-16-14-38-12-13-39-15-17-41-29)19-25(28)32-31(35)33-30(37)23-9-7-8-21(2)18-23;1-3-23(34)32-10-5-4-9-20(17-32)33-25-21(16-22-26(24(25)29)38-14-12-36-11-13-37-22)30-28(33)31-27(35)19-8-6-7-18(2)15-19;1-4-22(35)33-13-9-8-12-19(17-33)34-24-20(16-21-25(23(24)28)32(3)15-14-31(21)2)29-27(34)30-26(36)18-10-6-5-7-11-18;1-4-21(34)32-11-6-5-10-18(14-32)33-24-19(13-20-25(23(24)28)37-15-22(35)31(20)3)29-27(33)30-26(36)17-9-7-8-16(2)12-17;1-4-22(32)30-11-6-5-10-19(16-30)31-23-20(15-21-24(25(23)34-3)36-13-12-35-21)28-27(31)29-26(33)18-9-7-8-17(2)14-18;1-3-21(33)31-12-8-7-11-18(16-31)32-23-19(15-20-24(22(23)27)35-14-13-30(20)2)28-26(32)29-25(34)17-9-5-4-6-10-17/h4,7-9,18-19,24H,1,5-6,10-17,20H2,2-3H3,(H,32,33,37);3,6-8,15-16,20H,1,4-5,9-14,17H2,2H3,(H,30,31,35);4-7,10-11,16,19H,1,8-9,12-15,17H2,2-3H3,(H,29,30,36);4,7-9,12-13,18H,1,5-6,10-11,14-15H2,2-3H3,(H,29,30,36);4,7-9,14-15,19H,1,5-6,10-13,16H2,2-3H3,(H,28,29,33);3-6,9-10,15,18H,1,7-8,11-14,16H2,2H3,(H,28,29,34)/t24-;20-;19-;18-;19-;18-/m111111/s1.
What are the key properties of N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide?
N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide has a molecular weight of 3115.30 g/mol, XLogP of 26.77, 25 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5,8-dimethyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g]quinoxalin-2-yl]benzamide;N-[4-chloro-8-methyl-7-oxo-3-[(3R)-1-prop-2-enoylazepan-3-yl]imidazo[4,5-g][1,4]benzoxazin-2-yl]-3-methylbenzamide;N-[4-chloro-8-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydroimidazo[4,5-g][1,4]benzoxazin-2-yl]benzamide;N-[8-chloro-6-[(3R)-1-prop-2-enoylazepan-3-yl]-10,13,16-trioxa-4,6-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,4,7-tetraen-5-yl]-3-methylbenzamide;N-[4-methoxy-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-3-methylbenzamide;3-methyl-N-[19-methyl-17-[(3R)-1-prop-2-enoylazepan-3-yl]-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.7.0.014,18]nonadeca-1(12),13,15,18-tetraen-16-yl]benzamide is sourced from PubChem (CID 160932419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).