3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine

C23H25N5O — CID 22432316

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1cccc(N2CCN(c3cc4c(nn3)Oc3ccccc3N4C)CC2)c1C
InChIInChI=1S/C23H25N5O/c1-16-7-6-9-18(17(16)2)27-11-13-28(14-12-27)22-15-20-23(25-24-22)29-21-10-5-4-8-19(21)26(20)3/h4-10,15H,11-14H2,1-3H3
InChIKeySGOPUPDCMLAIQA-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.29
Rot. Bonds2

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine (PubChem CID 22432316) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
PubChem CID22432316
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILESCc1cccc(N2CCN(c3cc4c(nn3)Oc3ccccc3N4C)CC2)c1C
InChIInChI=1S/C23H25N5O/c1-16-7-6-9-18(17(16)2)27-11-13-28(14-12-27)22-15-20-23(25-24-22)29-21-10-5-4-8-19(21)26(20)3/h4-10,15H,11-14H2,1-3H3
InChIKeySGOPUPDCMLAIQA-UHFFFAOYSA-N
XLogP4.29
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine (CID 22432316) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine is Cc1cccc(N2CCN(c3cc4c(nn3)Oc3ccccc3N4C)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
The InChIKey is SGOPUPDCMLAIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-7-6-9-18(17(16)2)27-11-13-28(14-12-27)22-15-20-23(25-24-22)29-21-10-5-4-8-19(21)26(20)3/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine has a molecular weight of 387.49 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-methylpyridazino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 22432316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).