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

C17H16FNO2 — CID 107661976

IUPAC3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cccc(OC2CCc3ccccc3NC2=O)c1F
InChIInChI=1S/C17H16FNO2/c1-11-5-4-8-14(16(11)18)21-15-10-9-12-6-2-3-7-13(12)19-17(15)20/h2-8,15H,9-10H2,1H3,(H,19,20)
InChIKeyCRXOGLORSAOSHR-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.47
Rot. Bonds2

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

3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 107661976) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID107661976
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cccc(OC2CCc3ccccc3NC2=O)c1F
InChIInChI=1S/C17H16FNO2/c1-11-5-4-8-14(16(11)18)21-15-10-9-12-6-2-3-7-13(12)19-17(15)20/h2-8,15H,9-10H2,1H3,(H,19,20)
InChIKeyCRXOGLORSAOSHR-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
1-(2-methylphenoxy)-2,3-dihydro-1H-indene
CID 57123599
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313299
ethyl 2-amino-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetate
CID 70123988

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 107661976) is 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cccc(OC2CCc3ccccc3NC2=O)c1F.
What is the InChIKey of 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CRXOGLORSAOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11-5-4-8-14(16(11)18)21-15-10-9-12-6-2-3-7-13(12)19-17(15)20/h2-8,15H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 285.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 107661976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).