dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H21N3O5 — CID 168631796

IUPACdimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3ccccc3)c2)COC1
InChIInChI=1S/C22H21N3O5/c1-28-21(26)18-13-30-14-24(20(18)22(27)29-2)17-8-9-19-16(10-17)11-23-25(19)12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyWZCHBNGUTKBKQG-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.48
Rot. Bonds5

About dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631796) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631796
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namedimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3ccccc3)c2)COC1
InChIInChI=1S/C22H21N3O5/c1-28-21(26)18-13-30-14-24(20(18)22(27)29-2)17-8-9-19-16(10-17)11-23-25(19)12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyWZCHBNGUTKBKQG-UHFFFAOYSA-N
XLogP2.48
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635647
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634003
dimethyl 3-(3-benzyl-4-oxoquinazolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633062
dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633228
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634440
dimethyl 3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634160
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633285

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631796) is dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3ccccc3)c2)COC1.
What is the InChIKey of dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WZCHBNGUTKBKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-21(26)18-13-30-14-24(20(18)22(27)29-2)17-8-9-19-16(10-17)11-23-25(19)12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).