2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid

C14H16FNO3 — CID 82624858

IUPAC2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
SMILESCC(=O)N1CCCC(CC(=O)O)c2cccc(F)c21
InChIInChI=1S/C14H16FNO3/c1-9(17)16-7-3-4-10(8-13(18)19)11-5-2-6-12(15)14(11)16/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19)
InChIKeyMWZJXCLYKBSLPY-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.53
Rot. Bonds2

About 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid

2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid (PubChem CID 82624858) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
PubChem CID82624858
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
SMILESCC(=O)N1CCCC(CC(=O)O)c2cccc(F)c21
InChIInChI=1S/C14H16FNO3/c1-9(17)16-7-3-4-10(8-13(18)19)11-5-2-6-12(15)14(11)16/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19)
InChIKeyMWZJXCLYKBSLPY-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid (CID 82624858) is 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid is CC(=O)N1CCCC(CC(=O)O)c2cccc(F)c21.
What is the InChIKey of 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
The InChIKey is MWZJXCLYKBSLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9(17)16-7-3-4-10(8-13(18)19)11-5-2-6-12(15)14(11)16/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid?
2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid has a molecular weight of 265.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid is sourced from PubChem (CID 82624858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).