2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C15H16F3NO4 — CID 22632158

IUPAC2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C15H16F3NO4/c1-23-12-3-2-9-4-10(6-13(20)21)14(22)19(7-11(9)5-12)8-15(16,17)18/h2-3,5,10H,4,6-8H2,1H3,(H,20,21)
InChIKeyMZYFBRVDDQVDBQ-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.23
Rot. Bonds4

About 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632158) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID22632158
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C2
InChIInChI=1S/C15H16F3NO4/c1-23-12-3-2-9-4-10(6-13(20)21)14(22)19(7-11(9)5-12)8-15(16,17)18/h2-3,5,10H,4,6-8H2,1H3,(H,20,21)
InChIKeyMZYFBRVDDQVDBQ-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632158) is 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is COc1ccc2c(c1)CN(CC(F)(F)F)C(=O)C(CC(=O)O)C2.
What is the InChIKey of 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is MZYFBRVDDQVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-23-12-3-2-9-4-10(6-13(20)21)14(22)19(7-11(9)5-12)8-15(16,17)18/h2-3,5,10H,4,6-8H2,1H3,(H,20,21).
What are the key properties of 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 331.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methoxy-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).