1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one

C26H28F3N5O4 — CID 59333330

IUPAC1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1
InChIInChI=1S/C26H28F3N5O4/c27-26(28,29)18-5-7-21-20(16-18)32-24(30-9-3-13-38-23-4-1-2-12-37-23)25-31-17-19(34(21)25)6-8-22(35)33-10-14-36-15-11-33/h5,7,16-17,23H,1-4,9-15H2,(H,30,32)
InChIKeyPFSGDSCWOFYHBI-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.46
Rot. Bonds6

About 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one

1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one (PubChem CID 59333330) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one
PubChem CID59333330
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1
InChIInChI=1S/C26H28F3N5O4/c27-26(28,29)18-5-7-21-20(16-18)32-24(30-9-3-13-38-23-4-1-2-12-37-23)25-31-17-19(34(21)25)6-8-22(35)33-10-14-36-15-11-33/h5,7,16-17,23H,1-4,9-15H2,(H,30,32)
InChIKeyPFSGDSCWOFYHBI-UHFFFAOYSA-N
XLogP3.46
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766753
N-{3-[4-(3-Hydroxy-propylamino)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-1-yl]-phenyl}-acetamide
CID 25070420
1-[3-[7-[(E)-C-methyl-N-(3-morpholin-4-ylpropoxy)carbonimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 49784812
1-[3-[7-[(E)-3-morpholin-4-ylpropoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 49785531
1-[3-[7-(4-Morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320991
1-[3-(7-Morpholin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321195
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
4-[4-(3-hydroxy-propylamino)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 59333297
3-[[1-(4-Morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333311
5-[4-[3-(Oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one
CID 59333313
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

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one (CID 59333330) is 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one is O=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one?
The InChIKey is PFSGDSCWOFYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c27-26(28,29)18-5-7-21-20(16-18)32-24(30-9-3-13-38-23-4-1-2-12-37-23)25-31-17-19(34(21)25)6-8-22(35)33-10-14-36-15-11-33/h5,7,16-17,23H,1-4,9-15H2,(H,30,32).
What are the key properties of 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one?
1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one has a molecular weight of 531.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 59333330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).