3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H17FN2O — CID 103313134

IUPAC3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(NC2CCc3ccccc3NC2=O)c(F)c1
InChIInChI=1S/C17H17FN2O/c1-11-6-8-15(13(18)10-11)19-16-9-7-12-4-2-3-5-14(12)20-17(16)21/h2-6,8,10,16,19H,7,9H2,1H3,(H,20,21)
InChIKeyWPZCXWKVWKIRFX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.50
Rot. Bonds2

About 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313134) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313134
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(NC2CCc3ccccc3NC2=O)c(F)c1
InChIInChI=1S/C17H17FN2O/c1-11-6-8-15(13(18)10-11)19-16-9-7-12-4-2-3-5-14(12)20-17(16)21/h2-6,8,10,16,19H,7,9H2,1H3,(H,20,21)
InChIKeyWPZCXWKVWKIRFX-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313134) is 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1ccc(NC2CCc3ccccc3NC2=O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WPZCXWKVWKIRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-6-8-15(13(18)10-11)19-16-9-7-12-4-2-3-5-14(12)20-17(16)21/h2-6,8,10,16,19H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 284.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).