3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol

C21H25N3O2 — CID 171788257

IUPAC3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
SMILESCc1c(-c2ccc3c(c2O)CC3)nnc2c1OCCN2C1CCCCC1
InChIInChI=1S/C21H25N3O2/c1-13-18(17-10-8-14-7-9-16(14)19(17)25)22-23-21-20(13)26-12-11-24(21)15-5-3-2-4-6-15/h8,10,15,25H,2-7,9,11-12H2,1H3
InChIKeyJSRZFUBWTXXLCI-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.79
Rot. Bonds2

About 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol

3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol (PubChem CID 171788257) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol.

Molecular Properties

Compound Name3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
PubChem CID171788257
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
SMILESCc1c(-c2ccc3c(c2O)CC3)nnc2c1OCCN2C1CCCCC1
InChIInChI=1S/C21H25N3O2/c1-13-18(17-10-8-14-7-9-16(14)19(17)25)22-23-21-20(13)26-12-11-24(21)15-5-3-2-4-6-15/h8,10,15,25H,2-7,9,11-12H2,1H3
InChIKeyJSRZFUBWTXXLCI-UHFFFAOYSA-N
XLogP3.79
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol?
The IUPAC name of 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol (CID 171788257) is 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol.
What is the SMILES notation for 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol?
The canonical SMILES for 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol is Cc1c(-c2ccc3c(c2O)CC3)nnc2c1OCCN2C1CCCCC1.
What is the InChIKey of 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol?
The InChIKey is JSRZFUBWTXXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-18(17-10-8-14-7-9-16(14)19(17)25)22-23-21-20(13)26-12-11-24(21)15-5-3-2-4-6-15/h8,10,15,25H,2-7,9,11-12H2,1H3.
What are the key properties of 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol?
3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol has a molecular weight of 351.45 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol is sourced from PubChem (CID 171788257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).