4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine

C31H33F2N5O2 — CID 59392801

IUPAC4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCOc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H33F2N5O2/c1-36-8-10-38(11-9-36)29-7-6-21(18-30(29)39-2)28-19-34-27-5-3-4-23(31(27)35-28)22-16-25(32)24(26(33)17-22)20-37-12-14-40-15-13-37/h3-7,16-19H,8-15,20H2,1-2H3
InChIKeyZWASWOISYKOVJI-UHFFFAOYSA-N
MW545.63 g/mol
LogP4.83
Rot. Bonds6

About 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (PubChem CID 59392801) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
PubChem CID59392801
Molecular FormulaC31H33F2N5O2
Molecular Weight545.63 g/mol
Exact Mass545.26
IUPAC Name4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCOc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H33F2N5O2/c1-36-8-10-38(11-9-36)29-7-6-21(18-30(29)39-2)28-19-34-27-5-3-4-23(31(27)35-28)22-16-25(32)24(26(33)17-22)20-37-12-14-40-15-13-37/h3-7,16-19H,8-15,20H2,1-2H3
InChIKeyZWASWOISYKOVJI-UHFFFAOYSA-N
XLogP4.83
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (CID 59392801) is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The InChIKey is ZWASWOISYKOVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-36-8-10-38(11-9-36)29-7-6-21(18-30(29)39-2)28-19-34-27-5-3-4-23(31(27)35-28)22-16-25(32)24(26(33)17-22)20-37-12-14-40-15-13-37/h3-7,16-19H,8-15,20H2,1-2H3.
What are the key properties of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine has a molecular weight of 545.63 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 59392801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).