5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid

C15H17NO4 — CID 104525529

IUPAC5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C15H17NO4/c17-13(4-1-5-14(18)19)11-7-6-10-3-2-8-16-15(20)12(10)9-11/h6-7,9H,1-5,8H2,(H,16,20)(H,18,19)
InChIKeyZJCDCJQJSIPULN-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.80
Rot. Bonds5

About 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid

5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid (PubChem CID 104525529) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
PubChem CID104525529
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C15H17NO4/c17-13(4-1-5-14(18)19)11-7-6-10-3-2-8-16-15(20)12(10)9-11/h6-7,9H,1-5,8H2,(H,16,20)(H,18,19)
InChIKeyZJCDCJQJSIPULN-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid?
The IUPAC name of 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid (CID 104525529) is 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid is O=C(O)CCCC(=O)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid?
The InChIKey is ZJCDCJQJSIPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-13(4-1-5-14(18)19)11-7-6-10-3-2-8-16-15(20)12(10)9-11/h6-7,9H,1-5,8H2,(H,16,20)(H,18,19).
What are the key properties of 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid?
5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid is sourced from PubChem (CID 104525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).