3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol

C38H42F6N10O3 — CID 158650065

IUPAC3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol
SMILESCO.NCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12
InChIInChI=1S/C22H22F3N5O.C15H16F3N5O.CH4O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15;16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14;1-2/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29);2-3,6,8,24H,1,4-5,7,19H2,(H,20,22);2H,1H3
InChIKeyIBLBVKKTJMVSRF-UHFFFAOYSA-N
MW800.81 g/mol
LogP5.75
Rot. Bonds13

About 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol

3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol (PubChem CID 158650065) has the molecular formula C38H42F6N10O3 and a molecular weight of 800.81 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol.

Molecular Properties

Compound Name3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol
PubChem CID158650065
Molecular FormulaC38H42F6N10O3
Molecular Weight800.81 g/mol
Exact Mass800.33
IUPAC Name3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol
SMILESCO.NCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12
InChIInChI=1S/C22H22F3N5O.C15H16F3N5O.CH4O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15;16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14;1-2/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29);2-3,6,8,24H,1,4-5,7,19H2,(H,20,22);2H,1H3
InChIKeyIBLBVKKTJMVSRF-UHFFFAOYSA-N
XLogP5.75
TPSA183.18 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 55.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
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1-(3,4-Dihydroisoquinolin-2(1H)-yl)-3-((4-(1-methyl-1H-benzo[d]imidazol-6-yl)pyridin-2-yl)amino)propan-2-ol
CID 86729258
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 118693641
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-2-ol
CID 124114314
6-(1-ethylpiperidin-4-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114343
N-[4-(3-cyclohexyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114392
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(1-propan-2-ylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114458
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114467
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[1-(2-methoxyethyl)piperidin-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114583

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol?
The IUPAC name of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol (CID 158650065) is 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol.
What is the SMILES notation for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol?
The canonical SMILES for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol is CO.NCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(CNCc3ccccc3)cnc12.
What is the InChIKey of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol?
The InChIKey is IBLBVKKTJMVSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O.C15H16F3N5O.CH4O/c23-22(24,25)16-7-8-19-18(11-16)29-20(27-9-4-10-31)21-28-14-17(30(19)21)13-26-12-15-5-2-1-3-6-15;16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14;1-2/h1-3,5-8,11,14,26,31H,4,9-10,12-13H2,(H,27,29);2-3,6,8,24H,1,4-5,7,19H2,(H,20,22);2H,1H3.
What are the key properties of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol?
3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol has a molecular weight of 800.81 g/mol, XLogP of 5.75, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[(benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;methanol is sourced from PubChem (CID 158650065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).