5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid

C16H19NO4 — CID 62300466

IUPAC5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)CCCc3ccccc32)O1
InChIInChI=1S/C16H19NO4/c18-15-7-3-5-11-4-1-2-6-13(11)17(15)10-12-8-9-14(21-12)16(19)20/h1-2,4,6,12,14H,3,5,7-10H2,(H,19,20)
InChIKeyLIQHSXFNFQOFER-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.99
Rot. Bonds3

About 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid

5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 62300466) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID62300466
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)CCCc3ccccc32)O1
InChIInChI=1S/C16H19NO4/c18-15-7-3-5-11-4-1-2-6-13(11)17(15)10-12-8-9-14(21-12)16(19)20/h1-2,4,6,12,14H,3,5,7-10H2,(H,19,20)
InChIKeyLIQHSXFNFQOFER-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
CID 43342822
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
CID 143402050
(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 55065477
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
CID 81435344
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
(2R,5S)-5-(2,3-dihydroindole-1-carbonyl)oxolane-2-carboxylic acid
CID 102944186
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
CID 62299948
N-methyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-phenylacetamide
CID 146122799
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]oxolane-2-carboxylic acid
CID 103239441
5-[(1-oxophthalazin-2-yl)methyl]oxolane-2-carboxylic acid
CID 62299947
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
5-[(3-phenylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62298901

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid (CID 62300466) is 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CN2C(=O)CCCc3ccccc32)O1.
What is the InChIKey of 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is LIQHSXFNFQOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15-7-3-5-11-4-1-2-6-13(11)17(15)10-12-8-9-14(21-12)16(19)20/h1-2,4,6,12,14H,3,5,7-10H2,(H,19,20).
What are the key properties of 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid?
5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).