2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid

C12H12FNO3 — CID 82389067

IUPAC2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
SMILESO=C(O)CC1CCC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3/c13-8-2-3-10-9(6-8)7(5-12(16)17)1-4-11(15)14-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyLHOIURBIEYQOHT-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.12
Rot. Bonds2

About 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid

2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid (PubChem CID 82389067) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
PubChem CID82389067
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
SMILESO=C(O)CC1CCC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3/c13-8-2-3-10-9(6-8)7(5-12(16)17)1-4-11(15)14-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyLHOIURBIEYQOHT-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid (CID 82389067) is 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid is O=C(O)CC1CCC(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The InChIKey is LHOIURBIEYQOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-8-2-3-10-9(6-8)7(5-12(16)17)1-4-11(15)14-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid has a molecular weight of 237.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid is sourced from PubChem (CID 82389067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).