N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine

C111H126N26O14 — CID 159786332

IUPACN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.c1ccc2c(c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C21H22N4O2.C18H18N4O2.C16H20N4O3.C16H19N3O3.C15H19N5O2.C13H15N3O.C12H13N3O/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-23-18-5-3-14(9-20-18)13-2-4-17-16(8-13)22(6-7-24-17)11-15-10-19-12-21-15;1-3-22-16(21)19(2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-17-11-18-12;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);2-5,8-10,12H,6-7,11H2,1H3,(H,19,21);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15);1-4,7,9H,5-6,8H2,(H,13,14)
InChIKeyNHZLSVBALGWLDH-UHFFFAOYSA-N
MW2048.40 g/mol
LogP15.37
Rot. Bonds26

About N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine

N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159786332) has the molecular formula C111H126N26O14 and a molecular weight of 2048.40 g/mol. Its IUPAC name is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID159786332
Molecular FormulaC111H126N26O14
Molecular Weight2048.40 g/mol
Exact Mass2046.99
IUPAC NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.c1ccc2c(c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C21H22N4O2.C18H18N4O2.C16H20N4O3.C16H19N3O3.C15H19N5O2.C13H15N3O.C12H13N3O/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-23-18-5-3-14(9-20-18)13-2-4-17-16(8-13)22(6-7-24-17)11-15-10-19-12-21-15;1-3-22-16(21)19(2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-17-11-18-12;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);2-5,8-10,12H,6-7,11H2,1H3,(H,19,21);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15);1-4,7,9H,5-6,8H2,(H,13,14)
InChIKeyNHZLSVBALGWLDH-UHFFFAOYSA-N
XLogP15.37
TPSA427.45 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002048.40
LogP ≤ 515.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

CID 157136884
CID 157136884
1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
CID 159444564
1-[(2S,4R)-6-[3-(cyclopentylamino)phenyl]-4-[2-(1,1-difluoroethoxy)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
CID 159812058
methyl N-[(1R)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66555871
4-[[5-(2-amino-3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;N,3-dimethyl-4-[[4-(oxan-4-yloxy)-5-(3H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[4-methoxy-5-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157126081
6-(1-imidazol-1-ylethyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-[imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;7-isoquinolin-4-yl-4H-1,4-benzoxazin-3-one;6-isoquinolin-4-yl-1,4-dihydro-3,1-benzoxazin-2-one;6-isoquinolin-4-yl-3,4-dihydro-1H-quinolin-2-one;4-methyl-6-pyridin-3-yl-1,3-dihydroquinoxalin-2-one;6-pyridin-3-yl-1,4-dihydro-3,1-benzoxazin-2-one
CID 157279353
methane;methyl (1S,3R)-2-(2-acetyloxyacetyl)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-1-phenyl-2-[2-(2,3,6-trifluoro-5-methylphenoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;bis(methyl (1R,3R)-2-propanoyl-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate);(1S,3R)-1-phenyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 157438760
but-2-ynyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(2-methoxyethoxy)acetamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxypropanamide;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carbonitrile;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 157553342
2-(2,6-dimethoxy-1,2-dihydroquinolin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;2-(2-ethoxyquinolin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;6-ethyl-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-1H-quinolin-2-one;4-[3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methylquinolin-2-yl]morpholine;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-propan-2-yl-1H-quinolin-2-one;2-(2-methoxy-6-methylquinolin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 157795829
tripotassium;7-[(2-carboxylatobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;7-(1,3-dioxoisoindol-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(2-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;1-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]benzene-1,2-dicarboxamide
CID 157911151
tert-butyl (2S)-2-[5-[5-(5-cyclopentyl-1H-pyrrol-2-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;11-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrrol-2-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
CID 157946146
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride
CID 158012190

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine (CID 159786332) is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine is CCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.c1ccc2c(c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NHZLSVBALGWLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C18H18N4O2.C16H20N4O3.C16H19N3O3.C15H19N5O2.C13H15N3O.C12H13N3O/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-23-18-5-3-14(9-20-18)13-2-4-17-16(8-13)22(6-7-24-17)11-15-10-19-12-21-15;1-3-22-16(21)19(2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-17-11-18-12;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);2-5,8-10,12H,6-7,11H2,1H3,(H,19,21);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15);1-4,7,9H,5-6,8H2,(H,13,14).
What are the key properties of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine?
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 2048.40 g/mol, XLogP of 15.37, 26 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).