2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone

C217H176Br2F7N41O15 — CID 162260478

IUPAC2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone
SMILESCOc1ccccc1-c1cn2c(n1)CN(C(=O)Cc1cncn1Cc1ccccc1)c1cccc(F)c1C2.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3cc(F)c(F)cc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(Br)cc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(F)cc32)cc1
InChIInChI=1S/C32H27BrN6O3.C32H27FN6O3.C31H24F2N6O2.2C31H25FN6O2.C30H22BrFN6O.C30H26FN5O2/c1-34-26-11-8-21(12-30(26)42-3)16-38-20-35-15-24(38)14-32(40)39-19-31-36-27(25-6-4-5-7-29(25)41-2)18-37(31)17-22-9-10-23(33)13-28(22)39;1-34-26-12-11-21(13-30(26)42-3)16-38-20-35-15-22(38)14-32(40)39-19-31-36-27(23-7-4-5-10-29(23)41-2)18-37(31)17-24-25(33)8-6-9-28(24)39;1-34-22-9-7-20(8-10-22)15-38-19-35-14-23(38)12-31(40)39-18-30-36-27(24-5-3-4-6-29(24)41-2)17-37(30)16-21-11-25(32)26(33)13-28(21)39;1-33-26-12-11-21(13-29(26)40-2)16-37-20-34-15-23(37)14-31(39)38-19-30-35-27(22-7-4-3-5-8-22)18-36(30)17-24-25(32)9-6-10-28(24)38;1-33-24-11-7-21(8-12-24)16-37-20-34-15-25(37)14-31(39)38-19-30-35-27(26-5-3-4-6-29(26)40-2)18-36(30)17-22-9-10-23(32)13-28(22)38;1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38;1-38-28-13-6-5-10-23(28)26-18-34-17-24-25(31)11-7-12-27(24)36(19-29(34)33-26)30(37)14-22-15-32-20-35(22)16-21-8-3-2-4-9-21/h2*4-13,15,18,20H,14,16-17,19H2,2-3H3;3-11,13-14,17,19H,12,15-16,18H2,2H3;2*3-13,15,18,20H,14,16-17,19H2,2H3;2-12,14,17,19H,13,15-16,18H2;2-13,15,18,20H,14,16-17,19H2,1H3
InChIKeyZZEJFQKQWIFQQQ-UHFFFAOYSA-N
MW3890.86 g/mol
LogP40.40
Rot. Bonds43

About 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone

2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone (PubChem CID 162260478) has the molecular formula C217H176Br2F7N41O15 and a molecular weight of 3890.86 g/mol. Its IUPAC name is 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone
PubChem CID162260478
Molecular FormulaC217H176Br2F7N41O15
Molecular Weight3890.86 g/mol
Exact Mass3886.25
IUPAC Name2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone
SMILESCOc1ccccc1-c1cn2c(n1)CN(C(=O)Cc1cncn1Cc1ccccc1)c1cccc(F)c1C2.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3cc(F)c(F)cc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(Br)cc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(F)cc32)cc1
InChIInChI=1S/C32H27BrN6O3.C32H27FN6O3.C31H24F2N6O2.2C31H25FN6O2.C30H22BrFN6O.C30H26FN5O2/c1-34-26-11-8-21(12-30(26)42-3)16-38-20-35-15-24(38)14-32(40)39-19-31-36-27(25-6-4-5-7-29(25)41-2)18-37(31)17-22-9-10-23(33)13-28(22)39;1-34-26-12-11-21(13-30(26)42-3)16-38-20-35-15-22(38)14-32(40)39-19-31-36-27(23-7-4-5-10-29(23)41-2)18-37(31)17-24-25(33)8-6-9-28(24)39;1-34-22-9-7-20(8-10-22)15-38-19-35-14-23(38)12-31(40)39-18-30-36-27(24-5-3-4-6-29(24)41-2)17-37(30)16-21-11-25(32)26(33)13-28(21)39;1-33-26-12-11-21(13-29(26)40-2)16-37-20-34-15-23(37)14-31(39)38-19-30-35-27(22-7-4-3-5-8-22)18-36(30)17-24-25(32)9-6-10-28(24)38;1-33-24-11-7-21(8-12-24)16-37-20-34-15-25(37)14-31(39)38-19-30-35-27(26-5-3-4-6-29(26)40-2)18-36(30)17-22-9-10-23(32)13-28(22)38;1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38;1-38-28-13-6-5-10-23(28)26-18-34-17-24-25(31)11-7-12-27(24)36(19-29(34)33-26)30(37)14-22-15-32-20-35(22)16-21-8-3-2-4-9-21/h2*4-13,15,18,20H,14,16-17,19H2,2-3H3;3-11,13-14,17,19H,12,15-16,18H2,2H3;2*3-13,15,18,20H,14,16-17,19H2,2H3;2-12,14,17,19H,13,15-16,18H2;2-13,15,18,20H,14,16-17,19H2,1H3
InChIKeyZZEJFQKQWIFQQQ-UHFFFAOYSA-N
XLogP40.40
TPSA491.65 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds43
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003890.86
LogP ≤ 540.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone with MolForge

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Related Compounds

4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 10076543
4-[[5-[2-[8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 67543455
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
CID 90980273
5-[(4-isocyanophenyl)methyl]-1-[(4-phenylphenyl)methyl]imidazole
CID 54110123
5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10279968
methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 67049483
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19284458
4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 177106023
1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493547
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-4-phenylpyridin-2-one
CID 142636155
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyridin-2-one
CID 142636142

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone?
The IUPAC name of 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone (CID 162260478) is 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone?
The canonical SMILES for 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone is COc1ccccc1-c1cn2c(n1)CN(C(=O)Cc1cncn1Cc1ccccc1)c1cccc(F)c1C2.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4Br)cn3Cc3c(F)cccc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3cc(F)c(F)cc32)cc1.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(Br)cc32)cc1OC.[C-]#[N+]c1ccc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3ccc(F)cc32)cc1.
What is the InChIKey of 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone?
The InChIKey is ZZEJFQKQWIFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN6O3.C32H27FN6O3.C31H24F2N6O2.2C31H25FN6O2.C30H22BrFN6O.C30H26FN5O2/c1-34-26-11-8-21(12-30(26)42-3)16-38-20-35-15-24(38)14-32(40)39-19-31-36-27(25-6-4-5-7-29(25)41-2)18-37(31)17-22-9-10-23(33)13-28(22)39;1-34-26-12-11-21(13-30(26)42-3)16-38-20-35-15-22(38)14-32(40)39-19-31-36-27(23-7-4-5-10-29(23)41-2)18-37(31)17-24-25(33)8-6-9-28(24)39;1-34-22-9-7-20(8-10-22)15-38-19-35-14-23(38)12-31(40)39-18-30-36-27(24-5-3-4-6-29(24)41-2)17-37(30)16-21-11-25(32)26(33)13-28(21)39;1-33-26-12-11-21(13-29(26)40-2)16-37-20-34-15-23(37)14-31(39)38-19-30-35-27(22-7-4-3-5-8-22)18-36(30)17-24-25(32)9-6-10-28(24)38;1-33-24-11-7-21(8-12-24)16-37-20-34-15-25(37)14-31(39)38-19-30-35-27(26-5-3-4-6-29(26)40-2)18-36(30)17-22-9-10-23(32)13-28(22)38;1-33-21-11-9-20(10-12-21)15-37-19-34-14-22(37)13-30(39)38-18-29-35-27(23-5-2-3-6-25(23)31)17-36(29)16-24-26(32)7-4-8-28(24)38;1-38-28-13-6-5-10-23(28)26-18-34-17-24-25(31)11-7-12-27(24)36(19-29(34)33-26)30(37)14-22-15-32-20-35(22)16-21-8-3-2-4-9-21/h2*4-13,15,18,20H,14,16-17,19H2,2-3H3;3-11,13-14,17,19H,12,15-16,18H2,2H3;2*3-13,15,18,20H,14,16-17,19H2,2H3;2-12,14,17,19H,13,15-16,18H2;2-13,15,18,20H,14,16-17,19H2,1H3.
What are the key properties of 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone?
2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone has a molecular weight of 3890.86 g/mol, XLogP of 40.40, 43 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 162260478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).