dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H20FN3O5 — CID 168635647

About dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635647) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168635647
• Molecular Formula: C22H20FN3O5
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.14
• IUPAC Name: dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3cccc(F)c3)c2)COC1
• InChI: InChI=1S/C22H20FN3O5/c1-29-21(27)18-12-31-13-25(20(18)22(28)30-2)17-6-7-19-15(9-17)10-24-26(19)11-14-4-3-5-16(23)8-14/h3-10H,11-13H2,1-2H3
• InChIKey: SPXOFWPFFISQRX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 82.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635647) is dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3cccc(F)c3)c2)COC1.

What is the InChIKey of dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The InChIKey is SPXOFWPFFISQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-29-21(27)18-12-31-13-25(20(18)22(28)30-2)17-6-7-19-15(9-17)10-24-26(19)11-14-4-3-5-16(23)8-14/h3-10H,11-13H2,1-2H3.

What are the key properties of dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 425.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).