3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C17H21NO5 — CID 122440105

IUPAC3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1C(=O)C1CCCOC1
InChIInChI=1S/C17H21NO5/c1-11-9-23-15-7-12(17(20)21)4-5-13(15)8-18(11)16(19)14-3-2-6-22-10-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,20,21)
InChIKeyHMRYBIRJKUNBHQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.92
Rot. Bonds2

About 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122440105) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122440105
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC1COc2cc(C(=O)O)ccc2CN1C(=O)C1CCCOC1
InChIInChI=1S/C17H21NO5/c1-11-9-23-15-7-12(17(20)21)4-5-13(15)8-18(11)16(19)14-3-2-6-22-10-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,20,21)
InChIKeyHMRYBIRJKUNBHQ-UHFFFAOYSA-N
XLogP1.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122440105) is 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is CC1COc2cc(C(=O)O)ccc2CN1C(=O)C1CCCOC1.
What is the InChIKey of 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is HMRYBIRJKUNBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-9-23-15-7-12(17(20)21)4-5-13(15)8-18(11)16(19)14-3-2-6-22-10-14/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,20,21).
What are the key properties of 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122440105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).