3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid

C12H13NO5 — CID 122438236

IUPAC3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-6-18-10-4-8(11(14)15)2-3-9(10)5-13(7)12(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyZCAFVICAFHLGSW-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.65
Rot. Bonds1

About 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid

3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid (PubChem CID 122438236) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
PubChem CID122438236
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-6-18-10-4-8(11(14)15)2-3-9(10)5-13(7)12(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyZCAFVICAFHLGSW-UHFFFAOYSA-N
XLogP1.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437929
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122438171
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid?
The IUPAC name of 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid (CID 122438236) is 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid.
What is the SMILES notation for 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid?
The canonical SMILES for 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid is CC1COc2cc(C(=O)O)ccc2CN1C(=O)O.
What is the InChIKey of 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid?
The InChIKey is ZCAFVICAFHLGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-6-18-10-4-8(11(14)15)2-3-9(10)5-13(7)12(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid?
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid is sourced from PubChem (CID 122438236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).