1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C56H50F6N12O6 — CID 159551378

IUPAC1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.COc1ccc(-c2cc(-c3cnc4c(NCCCO)nc5cc(C(F)(F)F)ccc5n34)[nH]n2)cc1.COc1ccc(C=O)cc1.COc1ccc(C=[N+]=[N-])cc1
InChIInChI=1S/C24H21F3N6O2.C16H13F3N4O.C8H8N2O.C8H8O2/c1-35-16-6-3-14(4-7-16)17-12-19(32-31-17)21-13-29-23-22(28-9-2-10-34)30-18-11-15(24(25,26)27)5-8-20(18)33(21)23;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;1-11-8-4-2-7(3-5-8)6-10-9;1-10-8-4-2-7(6-9)3-5-8/h3-8,11-13,34H,2,9-10H2,1H3,(H,28,30)(H,31,32);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2-6H,1H3;2-6H,1H3
InChIKeyMFKZBBNGAMTDIG-UHFFFAOYSA-N
MW1101.08 g/mol
LogP10.29
Rot. Bonds15

About 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 159551378) has the molecular formula C56H50F6N12O6 and a molecular weight of 1101.08 g/mol. Its IUPAC name is 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID159551378
Molecular FormulaC56H50F6N12O6
Molecular Weight1101.08 g/mol
Exact Mass1100.39
IUPAC Name1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.COc1ccc(-c2cc(-c3cnc4c(NCCCO)nc5cc(C(F)(F)F)ccc5n34)[nH]n2)cc1.COc1ccc(C=O)cc1.COc1ccc(C=[N+]=[N-])cc1
InChIInChI=1S/C24H21F3N6O2.C16H13F3N4O.C8H8N2O.C8H8O2/c1-35-16-6-3-14(4-7-16)17-12-19(32-31-17)21-13-29-23-22(28-9-2-10-34)30-18-11-15(24(25,26)27)5-8-20(18)33(21)23;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;1-11-8-4-2-7(3-5-8)6-10-9;1-10-8-4-2-7(6-9)3-5-8/h3-8,11-13,34H,2,9-10H2,1H3,(H,28,30)(H,31,32);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2-6H,1H3;2-6H,1H3
InChIKeyMFKZBBNGAMTDIG-UHFFFAOYSA-N
XLogP10.29
TPSA234.74 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.08
LogP ≤ 510.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333287
benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 160580043

Frequently Asked Questions

What is the IUPAC name of 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 159551378) is 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.COc1ccc(-c2cc(-c3cnc4c(NCCCO)nc5cc(C(F)(F)F)ccc5n34)[nH]n2)cc1.COc1ccc(C=O)cc1.COc1ccc(C=[N+]=[N-])cc1.
What is the InChIKey of 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is MFKZBBNGAMTDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2.C16H13F3N4O.C8H8N2O.C8H8O2/c1-35-16-6-3-14(4-7-16)17-12-19(32-31-17)21-13-29-23-22(28-9-2-10-34)30-18-11-15(24(25,26)27)5-8-20(18)33(21)23;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;1-11-8-4-2-7(3-5-8)6-10-9;1-10-8-4-2-7(6-9)3-5-8/h3-8,11-13,34H,2,9-10H2,1H3,(H,28,30)(H,31,32);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2-6H,1H3;2-6H,1H3.
What are the key properties of 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 1101.08 g/mol, XLogP of 10.29, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 159551378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).