3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine

C21H20FN5O — CID 614833

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCN1c2ccccc2Oc2nnc(N3CCN(c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C21H20FN5O/c1-25-17-4-2-3-5-19(17)28-21-18(25)14-20(23-24-21)27-12-10-26(11-13-27)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3
InChIKeyFMBGGBDXWIASMZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.82
Rot. Bonds2

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine

3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine (PubChem CID 614833) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
PubChem CID614833
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCN1c2ccccc2Oc2nnc(N3CCN(c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C21H20FN5O/c1-25-17-4-2-3-5-19(17)28-21-18(25)14-20(23-24-21)27-12-10-26(11-13-27)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3
InChIKeyFMBGGBDXWIASMZ-UHFFFAOYSA-N
XLogP3.82
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine (CID 614833) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine is CN1c2ccccc2Oc2nnc(N3CCN(c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The InChIKey is FMBGGBDXWIASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-25-17-4-2-3-5-19(17)28-21-18(25)14-20(23-24-21)27-12-10-26(11-13-27)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine has a molecular weight of 377.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 614833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).