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

C21H20F3N5O — CID 25119827

IUPAC3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)c(NCc3ccccc3)cc2n2ccnc12
InChIInChI=1S/C21H20F3N5O/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/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28)
InChIKeyKOORVOXQRVJLRQ-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.31
Rot. Bonds7

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

3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25119827) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25119827
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)c(NCc3ccccc3)cc2n2ccnc12
InChIInChI=1S/C21H20F3N5O/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/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28)
InChIKeyKOORVOXQRVJLRQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25119827) is 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is 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?
The InChIKey is KOORVOXQRVJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/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/h1-3,5-6,8-9,11-12,27,30H,4,7,10,13H2,(H,25,28).
What are the key properties of 3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[8-(benzylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 415.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 25119827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).