5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid

C20H21NO4 — CID 166300808

IUPAC5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CO)CC(=O)N1CCc2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO4/c22-13-14(12-20(24)25)11-19(23)21-10-9-15-5-1-2-6-16(15)17-7-3-4-8-18(17)21/h1-8,14,22H,9-13H2,(H,24,25)
InChIKeyDUEIUACBAYQWQC-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.72
Rot. Bonds5

About 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid

5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid (PubChem CID 166300808) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid
PubChem CID166300808
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CO)CC(=O)N1CCc2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO4/c22-13-14(12-20(24)25)11-19(23)21-10-9-15-5-1-2-6-16(15)17-7-3-4-8-18(17)21/h1-8,14,22H,9-13H2,(H,24,25)
InChIKeyDUEIUACBAYQWQC-UHFFFAOYSA-N
XLogP2.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3405769
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CID 83091003
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CID 18275650
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CID 104502030

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid?
The IUPAC name of 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid (CID 166300808) is 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid is O=C(O)CC(CO)CC(=O)N1CCc2ccccc2-c2ccccc21.
What is the InChIKey of 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid?
The InChIKey is DUEIUACBAYQWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-13-14(12-20(24)25)11-19(23)21-10-9-15-5-1-2-6-16(15)17-7-3-4-8-18(17)21/h1-8,14,22H,9-13H2,(H,24,25).
What are the key properties of 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid?
5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydrobenzo[d][1]benzazepin-5-yl)-3-(hydroxymethyl)-5-oxopentanoic acid is sourced from PubChem (CID 166300808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).