2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid

C19H15NO9 — CID 10250433

IUPAC2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)c1c(OCC(=O)O)cccc1O2
InChIInChI=1S/C19H15NO9/c1-27-19(26)10-5-6-12-11(7-10)20(8-15(21)22)18(25)17-13(28-9-16(23)24)3-2-4-14(17)29-12/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyQHXREKGCTSVHPE-UHFFFAOYSA-N
MW401.33 g/mol
LogP1.77
Rot. Bonds6

About 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid

2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid (PubChem CID 10250433) has the molecular formula C19H15NO9 and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid
PubChem CID10250433
Molecular FormulaC19H15NO9
Molecular Weight401.33 g/mol
Exact Mass401.07
IUPAC Name2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)c1c(OCC(=O)O)cccc1O2
InChIInChI=1S/C19H15NO9/c1-27-19(26)10-5-6-12-11(7-10)20(8-15(21)22)18(25)17-13(28-9-16(23)24)3-2-4-14(17)29-12/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyQHXREKGCTSVHPE-UHFFFAOYSA-N
XLogP1.77
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid with MolForge

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Related Compounds

7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylic acid
CID 11260529
2-methoxyethyl 7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxobenzo[b][1,4]benzoxazepine-3-carboxylate
CID 70347186
methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate
CID 142881517
2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid
CID 18945346
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
methyl 6-[[2-(8-methoxy-3-oxo-1,9-dihydrochromeno[2,3-c]pyrrol-2-yl)-4-methylpentanoyl]amino]pyridine-3-carboxylate
CID 67521451
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate
CID 164684431

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid (CID 10250433) is 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid is COC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)c1c(OCC(=O)O)cccc1O2.
What is the InChIKey of 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid?
The InChIKey is QHXREKGCTSVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO9/c1-27-19(26)10-5-6-12-11(7-10)20(8-15(21)22)18(25)17-13(28-9-16(23)24)3-2-4-14(17)29-12/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid?
2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid has a molecular weight of 401.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 10250433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).