2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid

C15H21NO4 — CID 119134924

IUPAC2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)CCN(C(C)C(=O)O)CC2
InChIInChI=1S/C15H21NO4/c1-10(15(17)18)16-6-4-11-8-13(19-2)14(20-3)9-12(11)5-7-16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyCLPMJXAEJORGMR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds4

About 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid

2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid (PubChem CID 119134924) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
PubChem CID119134924
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)CCN(C(C)C(=O)O)CC2
InChIInChI=1S/C15H21NO4/c1-10(15(17)18)16-6-4-11-8-13(19-2)14(20-3)9-12(11)5-7-16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyCLPMJXAEJORGMR-UHFFFAOYSA-N
XLogP1.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid?
The IUPAC name of 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid (CID 119134924) is 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid?
The canonical SMILES for 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid is COc1cc2c(cc1OC)CCN(C(C)C(=O)O)CC2.
What is the InChIKey of 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid?
The InChIKey is CLPMJXAEJORGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(15(17)18)16-6-4-11-8-13(19-2)14(20-3)9-12(11)5-7-16/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid?
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid is sourced from PubChem (CID 119134924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).