6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid

C12H12FNO3 — CID 84628777

IUPAC6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
SMILESCN1C(=O)c2cccc(F)c2CCC1C(=O)O
InChIInChI=1S/C12H12FNO3/c1-14-10(12(16)17)6-5-7-8(11(14)15)3-2-4-9(7)13/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyXTNKNWUHFMNRPK-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.30
Rot. Bonds1

About 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid

6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid (PubChem CID 84628777) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
PubChem CID84628777
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
SMILESCN1C(=O)c2cccc(F)c2CCC1C(=O)O
InChIInChI=1S/C12H12FNO3/c1-14-10(12(16)17)6-5-7-8(11(14)15)3-2-4-9(7)13/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyXTNKNWUHFMNRPK-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The IUPAC name of 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid (CID 84628777) is 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid is CN1C(=O)c2cccc(F)c2CCC1C(=O)O.
What is the InChIKey of 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The InChIKey is XTNKNWUHFMNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-14-10(12(16)17)6-5-7-8(11(14)15)3-2-4-9(7)13/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid is sourced from PubChem (CID 84628777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).