2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid

C22H19N3O7 — CID 168632814

IUPAC2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)COC1
InChIInChI=1S/C22H19N3O7/c1-30-21(28)15-10-32-11-25(18(15)22(29)31-2)14-6-3-12(4-7-14)19-23-16-8-5-13(20(26)27)9-17(16)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyCKEDTQAGGWWFTP-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 168632814) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID168632814
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)COC1
InChIInChI=1S/C22H19N3O7/c1-30-21(28)15-10-32-11-25(18(15)22(29)31-2)14-6-3-12(4-7-14)19-23-16-8-5-13(20(26)27)9-17(16)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyCKEDTQAGGWWFTP-UHFFFAOYSA-N
XLogP2.32
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634019
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
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-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634179
dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632766
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635439
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 168632814) is 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)COC1.
What is the InChIKey of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CKEDTQAGGWWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-30-21(28)15-10-32-11-25(18(15)22(29)31-2)14-6-3-12(4-7-14)19-23-16-8-5-13(20(26)27)9-17(16)24-19/h3-9H,10-11H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 437.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168632814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).