4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

C22H21N3O6 — CID 137356474

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(CN2C(=O)COc3ccc(C(=O)O)cc32)c2ccccc21
InChIInChI=1S/C22H21N3O6/c1-22(2,3)31-21(29)25-16-7-5-4-6-14(16)15(23-25)11-24-17-10-13(20(27)28)8-9-18(17)30-12-19(24)26/h4-10H,11-12H2,1-3H3,(H,27,28)
InChIKeyMJMGOMBGKZKVKV-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.44
Rot. Bonds3

About 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 137356474) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID137356474
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(CN2C(=O)COc3ccc(C(=O)O)cc32)c2ccccc21
InChIInChI=1S/C22H21N3O6/c1-22(2,3)31-21(29)25-16-7-5-4-6-14(16)15(23-25)11-24-17-10-13(20(27)28)8-9-18(17)30-12-19(24)26/h4-10H,11-12H2,1-3H3,(H,27,28)
InChIKeyMJMGOMBGKZKVKV-UHFFFAOYSA-N
XLogP3.44
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-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

methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645970
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
2-[6-(3,5-dimethylpyrazole-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide
CID 43817257
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
4-[(5-chloro-2-phenyl-1,3-thiazol-4-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646121

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 137356474) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is CC(C)(C)OC(=O)n1nc(CN2C(=O)COc3ccc(C(=O)O)cc32)c2ccccc21.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is MJMGOMBGKZKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-22(2,3)31-21(29)25-16-7-5-4-6-14(16)15(23-25)11-24-17-10-13(20(27)28)8-9-18(17)30-12-19(24)26/h4-10H,11-12H2,1-3H3,(H,27,28).
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 137356474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).