3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15FN2O2 — CID 103312992

IUPAC3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(OC2CCc3ccccc3NC2=O)cc1F
InChIInChI=1S/C16H15FN2O2/c17-12-9-11(6-7-13(12)18)21-15-8-5-10-3-1-2-4-14(10)19-16(15)20/h1-4,6-7,9,15H,5,8,18H2,(H,19,20)
InChIKeyBOEZMHPWYWBOLG-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.74
Rot. Bonds2

About 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103312992) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103312992
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(OC2CCc3ccccc3NC2=O)cc1F
InChIInChI=1S/C16H15FN2O2/c17-12-9-11(6-7-13(12)18)21-15-8-5-10-3-1-2-4-14(10)19-16(15)20/h1-4,6-7,9,15H,5,8,18H2,(H,19,20)
InChIKeyBOEZMHPWYWBOLG-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
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-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
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-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313700
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
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313134

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103312992) is 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Nc1ccc(OC2CCc3ccccc3NC2=O)cc1F.
What is the InChIKey of 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BOEZMHPWYWBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-12-9-11(6-7-13(12)18)21-15-8-5-10-3-1-2-4-14(10)19-16(15)20/h1-4,6-7,9,15H,5,8,18H2,(H,19,20).
What are the key properties of 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 286.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103312992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).