11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline

C30H30F2N6 — CID 166636555

IUPAC11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)c(F)cc4nc32)CC1
InChIInChI=1S/C30H30F2N6/c1-35-7-11-37(12-8-35)19-3-5-21-23(15-19)24-16-20(38-13-9-36(2)10-14-38)4-6-22(24)30-29(21)33-27-17-25(31)26(32)18-28(27)34-30/h3-6,15-18H,7-14H2,1-2H3
InChIKeyUBILWPYJZOYIQN-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.87
Rot. Bonds2

About 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline

11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166636555) has the molecular formula C30H30F2N6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166636555
Molecular FormulaC30H30F2N6
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)c(F)cc4nc32)CC1
InChIInChI=1S/C30H30F2N6/c1-35-7-11-37(12-8-35)19-3-5-21-23(15-19)24-16-20(38-13-9-36(2)10-14-38)4-6-22(24)30-29(21)33-27-17-25(31)26(32)18-28(27)34-30/h3-6,15-18H,7-14H2,1-2H3
InChIKeyUBILWPYJZOYIQN-UHFFFAOYSA-N
XLogP4.87
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166636555) is 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)c(F)cc4nc32)CC1.
What is the InChIKey of 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is UBILWPYJZOYIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6/c1-35-7-11-37(12-8-35)19-3-5-21-23(15-19)24-16-20(38-13-9-36(2)10-14-38)4-6-22(24)30-29(21)33-27-17-25(31)26(32)18-28(27)34-30/h3-6,15-18H,7-14H2,1-2H3.
What are the key properties of 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 512.61 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-difluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166636555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).