2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one

C17H22FNO2 — CID 160534740

IUPAC2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCC(=CF)COc1ccc2c(c1)CCCN(CC)C2=O
InChIInChI=1S/C17H22FNO2/c1-3-13(11-18)12-21-15-7-8-16-14(10-15)6-5-9-19(4-2)17(16)20/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyBHEOJWGFAZGCIP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.74
Rot. Bonds5

About 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one

2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 160534740) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID160534740
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCC(=CF)COc1ccc2c(c1)CCCN(CC)C2=O
InChIInChI=1S/C17H22FNO2/c1-3-13(11-18)12-21-15-7-8-16-14(10-15)6-5-9-19(4-2)17(16)20/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyBHEOJWGFAZGCIP-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 167693934
[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]methylphosphonic acid
CID 167693932
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-methylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 167689752
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 167672008
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
2-[6-[(2Z)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methoxyethyl)acetamide
CID 167693935
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2-methylsulfonylethyl)acetamide
CID 167543581
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
2-[7-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 157265281

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one (CID 160534740) is 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one is CCC(=CF)COc1ccc2c(c1)CCCN(CC)C2=O.
What is the InChIKey of 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is BHEOJWGFAZGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-3-13(11-18)12-21-15-7-8-16-14(10-15)6-5-9-19(4-2)17(16)20/h7-8,10-11H,3-6,9,12H2,1-2H3.
What are the key properties of 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one?
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 291.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 160534740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).