6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid

C20H19NO4 — CID 136569485

IUPAC6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C1NCCCc2cc(-c3ccc4c(c3)C(C(=O)O)CCO4)ccc21
InChIInChI=1S/C20H19NO4/c22-19-15-5-3-12(10-14(15)2-1-8-21-19)13-4-6-18-17(11-13)16(20(23)24)7-9-25-18/h3-6,10-11,16H,1-2,7-9H2,(H,21,22)(H,23,24)
InChIKeyBQGSYUOIBLVFFY-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.98
Rot. Bonds2

About 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid

6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 136569485) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID136569485
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C1NCCCc2cc(-c3ccc4c(c3)C(C(=O)O)CCO4)ccc21
InChIInChI=1S/C20H19NO4/c22-19-15-5-3-12(10-14(15)2-1-8-21-19)13-4-6-18-17(11-13)16(20(23)24)7-9-25-18/h3-6,10-11,16H,1-2,7-9H2,(H,21,22)(H,23,24)
InChIKeyBQGSYUOIBLVFFY-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 136569485) is 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C1NCCCc2cc(-c3ccc4c(c3)C(C(=O)O)CCO4)ccc21.
What is the InChIKey of 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is BQGSYUOIBLVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-15-5-3-12(10-14(15)2-1-8-21-19)13-4-6-18-17(11-13)16(20(23)24)7-9-25-18/h3-6,10-11,16H,1-2,7-9H2,(H,21,22)(H,23,24).
What are the key properties of 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 136569485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).