1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde

C97H93FN14O17 — CID 158643960

IUPAC1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde
SMILESC1COCCN1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=C(CC1c2ccccc2-c2cncn21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=[N+]([O-])c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1N1CCOCC1
InChIInChI=1S/C29H22N2O.C22H22N4O4.C22H20N4O4.C12H14N2O4.C8H6FNO3.C4H9NO/c32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*27-22(12-19-16-3-1-2-4-17(16)21-13-23-14-25(19)21)15-5-6-18(20(11-15)26(28)29)24-7-9-30-10-8-24;1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13;1-5(11)6-2-3-7(9)8(4-6)10(12)13;1-3-6-4-2-5-1/h1-22H;1-6,11,13-14,19,22,27H,7-10,12H2;1-6,11,13-14,19H,7-10,12H2;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,1-4H2
InChIKeyIASQYYWXIUIVQI-UHFFFAOYSA-N
MW1745.89 g/mol
LogP16.17
Rot. Bonds21

About 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde

1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde (PubChem CID 158643960) has the molecular formula C97H93FN14O17 and a molecular weight of 1745.89 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde
PubChem CID158643960
Molecular FormulaC97H93FN14O17
Molecular Weight1745.89 g/mol
Exact Mass1744.68
IUPAC Name1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde
SMILESC1COCCN1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=C(CC1c2ccccc2-c2cncn21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=[N+]([O-])c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1N1CCOCC1
InChIInChI=1S/C29H22N2O.C22H22N4O4.C22H20N4O4.C12H14N2O4.C8H6FNO3.C4H9NO/c32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*27-22(12-19-16-3-1-2-4-17(16)21-13-23-14-25(19)21)15-5-6-18(20(11-15)26(28)29)24-7-9-30-10-8-24;1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13;1-5(11)6-2-3-7(9)8(4-6)10(12)13;1-3-6-4-2-5-1/h1-22H;1-6,11,13-14,19,22,27H,7-10,12H2;1-6,11,13-14,19H,7-10,12H2;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,1-4H2
InChIKeyIASQYYWXIUIVQI-UHFFFAOYSA-N
XLogP16.17
TPSA373.20 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.89
LogP ≤ 516.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]phenyl]morpholin-3-one;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-(2-nitrophenyl)piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 157857560
1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-(2-nitrophenyl)piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 161474488
3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]benzoic acid;4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide;1-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]propan-2-one;6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 158070371
1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;1-(4-bromophenyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone;4-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]phenyl]morpholin-3-one;N-methylbutan-1-amine;morpholin-3-one;2-(1-tritylimidazol-4-yl)benzaldehyde
CID 160757384
1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carbaldehyde;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;(NE)-N-[[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine;1-[3-(pyridin-2-ylmethoxymethyl)phenyl]-5-(pyrrolidin-1-ylmethyl)benzimidazole;pyrrolidine
CID 172973763

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde (CID 158643960) is 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde is C1COCCN1.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=C(CC1c2ccccc2-c2cncn21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=[N+]([O-])c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1N1CCOCC1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde?
The InChIKey is IASQYYWXIUIVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O.C22H22N4O4.C22H20N4O4.C12H14N2O4.C8H6FNO3.C4H9NO/c32-21-23-12-10-11-19-27(23)28-20-31(22-30-28)29(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*27-22(12-19-16-3-1-2-4-17(16)21-13-23-14-25(19)21)15-5-6-18(20(11-15)26(28)29)24-7-9-30-10-8-24;1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13;1-5(11)6-2-3-7(9)8(4-6)10(12)13;1-3-6-4-2-5-1/h1-22H;1-6,11,13-14,19,22,27H,7-10,12H2;1-6,11,13-14,19H,7-10,12H2;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,1-4H2.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde?
1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde has a molecular weight of 1745.89 g/mol, XLogP of 16.17, 21 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;morpholine;1-(4-morpholin-4-yl-3-nitrophenyl)ethanone;2-(1-tritylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 158643960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).