1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one

C20H28N2O2 — CID 46276095

IUPAC1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(C(=O)N1CCCCCC1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C20H28N2O2/c1-2-17(20(24)21-14-7-3-4-8-15-21)22-18-12-6-5-10-16(18)11-9-13-19(22)23/h5-6,10,12,17H,2-4,7-9,11,13-15H2,1H3
InChIKeyTZMNDRXUQZMVDR-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.54
Rot. Bonds3

About 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 46276095) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID46276095
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(C(=O)N1CCCCCC1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C20H28N2O2/c1-2-17(20(24)21-14-7-3-4-8-15-21)22-18-12-6-5-10-16(18)11-9-13-19(22)23/h5-6,10,12,17H,2-4,7-9,11,13-15H2,1H3
InChIKeyTZMNDRXUQZMVDR-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Related Compounds

1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758044
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
N-[(2-chlorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 50758024
(2S)-N-benzyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92742614
N-butyl-N-methyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 50758151
(2R)-N-(3-ethoxypropyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92886750
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92864267
1-(1-aminopentan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43329359
(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92742616
1-(3-oxopentan-2-yl)-3,4-dihydroquinolin-2-one
CID 64865861
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-2-one;1-propan-2-yl-3H-indol-2-one
CID 176690662

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 46276095) is 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one is CCC(C(=O)N1CCCCCC1)N1C(=O)CCCc2ccccc21.
What is the InChIKey of 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is TZMNDRXUQZMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-17(20(24)21-14-7-3-4-8-15-21)22-18-12-6-5-10-16(18)11-9-13-19(22)23/h5-6,10,12,17H,2-4,7-9,11,13-15H2,1H3.
What are the key properties of 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 46276095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).