3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine

C18H19BrN3P — CID 45376464

IUPAC3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine
SMILESCN1CCN(C2=Nc3cc(Br)ccc3Pc3ccccc32)CC1
InChIInChI=1S/C18H19BrN3P/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12,23H,8-11H2,1H3
InChIKeyFUMCIRKLOQDBMP-UHFFFAOYSA-N
MW388.25 g/mol
LogP2.72
Rot. Bonds

About 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine

3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine (PubChem CID 45376464) has the molecular formula C18H19BrN3P and a molecular weight of 388.25 g/mol. Its IUPAC name is 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine.

Molecular Properties

Compound Name3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine
PubChem CID45376464
Molecular FormulaC18H19BrN3P
Molecular Weight388.25 g/mol
Exact Mass387.05
IUPAC Name3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine
SMILESCN1CCN(C2=Nc3cc(Br)ccc3Pc3ccccc32)CC1
InChIInChI=1S/C18H19BrN3P/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12,23H,8-11H2,1H3
InChIKeyFUMCIRKLOQDBMP-UHFFFAOYSA-N
XLogP2.72
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine?
The IUPAC name of 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine (CID 45376464) is 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine.
What is the SMILES notation for 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine?
The canonical SMILES for 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine is CN1CCN(C2=Nc3cc(Br)ccc3Pc3ccccc32)CC1.
What is the InChIKey of 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine?
The InChIKey is FUMCIRKLOQDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN3P/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine?
3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine has a molecular weight of 388.25 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-methylpiperazin-1-yl)-11H-benzo[b][4,1]benzazaphosphepine is sourced from PubChem (CID 45376464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).