3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol

C52H72F4N6O2 — CID 136941815

IUPAC3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCC(CCCCCC)Cn1c(O)c(-c2c(O)n(CC(CCCCCC)CCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C52H72F4N6O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-61-49-47(57-41-29-37(53)39(55)31-43(41)59-49)45(51(61)63)46-48-50(60-44-32-40(56)38(54)30-42(44)58-48)62(52(46)64)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36,63-64H,5-28,33-34H2,1-4H3
InChIKeyVHHDMPVTAJIGGQ-UHFFFAOYSA-N
MW889.18 g/mol
LogP15.79
Rot. Bonds29

About 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol

3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol (PubChem CID 136941815) has the molecular formula C52H72F4N6O2 and a molecular weight of 889.18 g/mol. Its IUPAC name is 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol.

Molecular Properties

Compound Name3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol
PubChem CID136941815
Molecular FormulaC52H72F4N6O2
Molecular Weight889.18 g/mol
Exact Mass888.57
IUPAC Name3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol
SMILESCCCCCCCCC(CCCCCC)Cn1c(O)c(-c2c(O)n(CC(CCCCCC)CCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C52H72F4N6O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-61-49-47(57-41-29-37(53)39(55)31-43(41)59-49)45(51(61)63)46-48-50(60-44-32-40(56)38(54)30-42(44)58-48)62(52(46)64)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36,63-64H,5-28,33-34H2,1-4H3
InChIKeyVHHDMPVTAJIGGQ-UHFFFAOYSA-N
XLogP15.79
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.18
LogP ≤ 515.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The IUPAC name of 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol (CID 136941815) is 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol.
What is the SMILES notation for 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The canonical SMILES for 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol is CCCCCCCCC(CCCCCC)Cn1c(O)c(-c2c(O)n(CC(CCCCCC)CCCCCCCC)c3nc4cc(F)c(F)cc4nc23)c2nc3cc(F)c(F)cc3nc21.
What is the InChIKey of 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol?
The InChIKey is VHHDMPVTAJIGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72F4N6O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-61-49-47(57-41-29-37(53)39(55)31-43(41)59-49)45(51(61)63)46-48-50(60-44-32-40(56)38(54)30-42(44)58-48)62(52(46)64)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36,63-64H,5-28,33-34H2,1-4H3.
What are the key properties of 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol?
3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol has a molecular weight of 889.18 g/mol, XLogP of 15.79, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol is sourced from PubChem (CID 136941815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).