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

C30H31FN6 — CID 166630519

IUPAC11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)ccc4nc32)CC1
InChIInChI=1S/C30H31FN6/c1-34-9-13-36(14-10-34)21-4-6-23-25(18-21)26-19-22(37-15-11-35(2)12-16-37)5-7-24(26)30-29(23)32-27-8-3-20(31)17-28(27)33-30/h3-8,17-19H,9-16H2,1-2H3
InChIKeyPVQFCLNFCWDJBL-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.73
Rot. Bonds2

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

11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166630519) has the molecular formula C30H31FN6 and a molecular weight of 494.62 g/mol. Its IUPAC name is 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166630519
Molecular FormulaC30H31FN6
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)ccc4nc32)CC1
InChIInChI=1S/C30H31FN6/c1-34-9-13-36(14-10-34)21-4-6-23-25(18-21)26-19-22(37-15-11-35(2)12-16-37)5-7-24(26)30-29(23)32-27-8-3-20(31)17-28(27)33-30/h3-8,17-19H,9-16H2,1-2H3
InChIKeyPVQFCLNFCWDJBL-UHFFFAOYSA-N
XLogP4.73
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.73
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-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166630519) is 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(F)ccc4nc32)CC1.
What is the InChIKey of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is PVQFCLNFCWDJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6/c1-34-9-13-36(14-10-34)21-4-6-23-25(18-21)26-19-22(37-15-11-35(2)12-16-37)5-7-24(26)30-29(23)32-27-8-3-20(31)17-28(27)33-30/h3-8,17-19H,9-16H2,1-2H3.
What are the key properties of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 494.62 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166630519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).