3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine

C39H32ClF6N9O — CID 157229537

IUPAC3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine
SMILESFC(F)(F)c1cc2nc(Cl)c3nccn3c2cc1NCc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)c(NCc3ccccc3)cc2n2ccnc12
InChIInChI=1S/C21H20F3N5O.C18H12ClF3N4/c22-21(23,24)15-11-17-18(12-16(15)27-13-14-5-2-1-3-6-14)29-9-8-26-20(29)19(28-17)25-7-4-10-30;19-16-17-23-6-7-26(17)15-9-13(24-10-11-4-2-1-3-5-11)12(18(20,21)22)8-14(15)25-16/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28);1-9,24H,10H2
InChIKeyATYCHXAYTOFJFH-UHFFFAOYSA-N
MW792.19 g/mol
LogP9.47
Rot. Bonds10

About 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine

3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine (PubChem CID 157229537) has the molecular formula C39H32ClF6N9O and a molecular weight of 792.19 g/mol. Its IUPAC name is 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine.

Molecular Properties

Compound Name3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine
PubChem CID157229537
Molecular FormulaC39H32ClF6N9O
Molecular Weight792.19 g/mol
Exact Mass791.23
IUPAC Name3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine
SMILESFC(F)(F)c1cc2nc(Cl)c3nccn3c2cc1NCc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)c(NCc3ccccc3)cc2n2ccnc12
InChIInChI=1S/C21H20F3N5O.C18H12ClF3N4/c22-21(23,24)15-11-17-18(12-16(15)27-13-14-5-2-1-3-6-14)29-9-8-26-20(29)19(28-17)25-7-4-10-30;19-16-17-23-6-7-26(17)15-9-13(24-10-11-4-2-1-3-5-11)12(18(20,21)22)8-14(15)25-16/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28);1-9,24H,10H2
InChIKeyATYCHXAYTOFJFH-UHFFFAOYSA-N
XLogP9.47
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.19
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine with MolForge

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Related Compounds

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090074
2-[[2-(Quinolin-6-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117092235
3-[[1-(2-Aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070425
3-[[1-Phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25071070
3-{[8-(Benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25119827
3-({8-[(Pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 25120171
3-({1-[(Benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 25120534
3-[[1-(1-Benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333300
N-benzyl-4-chloro-7-(trifluoromethy)imidazo[1,2-a]quinoxalin-8-amine
CID 59333340
3-[1-(1,2,3,6-Tetrahydro-pyridin-4-yl)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-4-ylamino]-propan-1-ol
CID 59333345
3-{[1-(1-phenyl-1H-1,2,3-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 68665329
2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide
CID 91207174

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine?
The IUPAC name of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine (CID 157229537) is 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine.
What is the SMILES notation for 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine?
The canonical SMILES for 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine is FC(F)(F)c1cc2nc(Cl)c3nccn3c2cc1NCc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)c(NCc3ccccc3)cc2n2ccnc12.
What is the InChIKey of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine?
The InChIKey is ATYCHXAYTOFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O.C18H12ClF3N4/c22-21(23,24)15-11-17-18(12-16(15)27-13-14-5-2-1-3-6-14)29-9-8-26-20(29)19(28-17)25-7-4-10-30;19-16-17-23-6-7-26(17)15-9-13(24-10-11-4-2-1-3-5-11)12(18(20,21)22)8-14(15)25-16/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28);1-9,24H,10H2.
What are the key properties of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine?
3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine has a molecular weight of 792.19 g/mol, XLogP of 9.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;N-benzyl-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-8-amine is sourced from PubChem (CID 157229537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).