3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C42H42F6N8O4 — CID 159525743

IUPAC3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.C1=COCCC1
InChIInChI=1S/C21H21F3N4O2.C16H13F3N4O.C5H8O/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20;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;1-2-4-6-5-3-1/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2,4H,1,3,5H2
InChIKeyMCIZXHPQCPLQRO-UHFFFAOYSA-N
MW836.84 g/mol
LogP8.22
Rot. Bonds10

About 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 159525743) has the molecular formula C42H42F6N8O4 and a molecular weight of 836.84 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID159525743
Molecular FormulaC42H42F6N8O4
Molecular Weight836.84 g/mol
Exact Mass836.32
IUPAC Name3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.C1=COCCC1
InChIInChI=1S/C21H21F3N4O2.C16H13F3N4O.C5H8O/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20;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;1-2-4-6-5-3-1/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2,4H,1,3,5H2
InChIKeyMCIZXHPQCPLQRO-UHFFFAOYSA-N
XLogP8.22
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.84
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

1-ethynyl-N-[3-(tetrahydro-2H-pyran-2-yloxy)propyl]-7-(trifluoromethyl)imidazo [1,2-a]quinoxalin-4-amine
CID 59333289
1-(chloroethynyl)-N-[3-(tetrahydro-2H-pyran-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 59333290
3-[[1-(4-Morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333311
4,4-Dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one
CID 59333324
1-(3-morpholin-4-yl-3-oxoprop-1-yn-1-yl)-N-[3-(tetrahydro-2H-pyran-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 59333330
1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 59333337
3-[4-[3-(Oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol
CID 59333342
Morpholine;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 68723770
[4-[3-(Oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]methanol
CID 70891318
1-chloro-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 70891371
1-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 157511541
Azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 158083302

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 159525743) is 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.C1=COCCC1.
What is the InChIKey of 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is MCIZXHPQCPLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2.C16H13F3N4O.C5H8O/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20;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;1-2-4-6-5-3-1/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27);1,4-5,8-9,24H,3,6-7H2,(H,20,22);2,4H,1,3,5H2.
What are the key properties of 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 836.84 g/mol, XLogP of 8.22, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran;1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 159525743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).