dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H21N3O5 — CID 168633285

IUPACdimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)ncn3-c2cccc(C)c2)COC1
InChIInChI=1S/C22H21N3O5/c1-14-5-4-6-15(9-14)24-12-23-18-10-16(7-8-19(18)24)25-13-30-11-17(21(26)28-2)20(25)22(27)29-3/h4-10,12H,11,13H2,1-3H3
InChIKeyDWJSKXSYJUSIDK-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.73
Rot. Bonds4

About dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633285) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633285
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namedimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)ncn3-c2cccc(C)c2)COC1
InChIInChI=1S/C22H21N3O5/c1-14-5-4-6-15(9-14)24-12-23-18-10-16(7-8-19(18)24)25-13-30-11-17(21(26)28-2)20(25)22(27)29-3/h4-10,12H,11,13H2,1-3H3
InChIKeyDWJSKXSYJUSIDK-UHFFFAOYSA-N
XLogP2.73
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633285) is dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)ncn3-c2cccc(C)c2)COC1.
What is the InChIKey of dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DWJSKXSYJUSIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-5-4-6-15(9-14)24-12-23-18-10-16(7-8-19(18)24)25-13-30-11-17(21(26)28-2)20(25)22(27)29-3/h4-10,12H,11,13H2,1-3H3.
What are the key properties of dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).