6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C11H12FNO — CID 88976977

IUPAC6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(F)c2c(c1)NC(=O)CCC2
InChIInChI=1S/C11H12FNO/c1-7-5-9(12)8-3-2-4-11(14)13-10(8)6-7/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyGPLBIEKNKYEFEB-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.41
Rot. Bonds

About 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 88976977) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID88976977
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(F)c2c(c1)NC(=O)CCC2
InChIInChI=1S/C11H12FNO/c1-7-5-9(12)8-3-2-4-11(14)13-10(8)6-7/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyGPLBIEKNKYEFEB-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 88976977) is 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc(F)c2c(c1)NC(=O)CCC2.
What is the InChIKey of 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is GPLBIEKNKYEFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-7-5-9(12)8-3-2-4-11(14)13-10(8)6-7/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 193.22 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 88976977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).