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

C30H31F2N5O — CID 46865529

IUPAC4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C30H31F2N5O/c1-35-9-11-37(12-10-35)23-7-5-21(6-8-23)29-19-33-28-4-2-3-24(30(28)34-29)22-17-26(31)25(27(32)18-22)20-36-13-15-38-16-14-36/h2-8,17-19H,9-16,20H2,1H3
InChIKeyLBZZVBOHWAZYRL-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.83
Rot. Bonds5

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

4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (PubChem CID 46865529) has the molecular formula C30H31F2N5O and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
PubChem CID46865529
Molecular FormulaC30H31F2N5O
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C30H31F2N5O/c1-35-9-11-37(12-10-35)23-7-5-21(6-8-23)29-19-33-28-4-2-3-24(30(28)34-29)22-17-26(31)25(27(32)18-22)20-36-13-15-38-16-14-36/h2-8,17-19H,9-16,20H2,1H3
InChIKeyLBZZVBOHWAZYRL-UHFFFAOYSA-N
XLogP4.83
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (CID 46865529) is 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The InChIKey is LBZZVBOHWAZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O/c1-35-9-11-37(12-10-35)23-7-5-21(6-8-23)29-19-33-28-4-2-3-24(30(28)34-29)22-17-26(31)25(27(32)18-22)20-36-13-15-38-16-14-36/h2-8,17-19H,9-16,20H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine has a molecular weight of 515.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 46865529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).