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

C17H21N5O — CID 2832013

IUPAC3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-8-10-22(11-9-21)16-12-14-17(19-18-16)23-15-7-5-4-6-13(15)20(14)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWCZLZKLICVOKBC-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.49
Rot. Bonds2

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

3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine (PubChem CID 2832013) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
PubChem CID2832013
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-8-10-22(11-9-21)16-12-14-17(19-18-16)23-15-7-5-4-6-13(15)20(14)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyWCZLZKLICVOKBC-UHFFFAOYSA-N
XLogP2.49
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine (CID 2832013) is 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine is CCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The InChIKey is WCZLZKLICVOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-21-8-10-22(11-9-21)16-12-14-17(19-18-16)23-15-7-5-4-6-13(15)20(14)2/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine?
3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine has a molecular weight of 311.39 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-5-methylpyridazino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 2832013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).