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

C17H16BrNO2 — CID 103313648

IUPAC3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(Br)ccc1OC1CCc2ccccc2NC1=O
InChIInChI=1S/C17H16BrNO2/c1-11-10-13(18)7-9-15(11)21-16-8-6-12-4-2-3-5-14(12)19-17(16)20/h2-5,7,9-10,16H,6,8H2,1H3,(H,19,20)
InChIKeyDVGXEZRPJHFDAB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.09
Rot. Bonds2

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

3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313648) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313648
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(Br)ccc1OC1CCc2ccccc2NC1=O
InChIInChI=1S/C17H16BrNO2/c1-11-10-13(18)7-9-15(11)21-16-8-6-12-4-2-3-5-14(12)19-17(16)20/h2-5,7,9-10,16H,6,8H2,1H3,(H,19,20)
InChIKeyDVGXEZRPJHFDAB-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404868
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
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
3-(4-bromo-2-methylphenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368493
3-(4-bromo-2-methylphenoxy)azetidine
CID 24902314
ethyl 2-amino-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetate
CID 70123988
3-(5-bromo-2-methylphenoxy)azepan-2-one
CID 107284075

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313648) is 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc(Br)ccc1OC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DVGXEZRPJHFDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-10-13(18)7-9-15(11)21-16-8-6-12-4-2-3-5-14(12)19-17(16)20/h2-5,7,9-10,16H,6,8H2,1H3,(H,19,20).
What are the key properties of 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 346.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).