1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one

C17H25NO2 — CID 82176092

IUPAC1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2cc(C(O)CC(C)C)ccc21
InChIInChI=1S/C17H25NO2/c1-4-18-15-9-8-14(16(19)10-12(2)3)11-13(15)6-5-7-17(18)20/h8-9,11-12,16,19H,4-7,10H2,1-3H3
InChIKeyUPAIJVHNKJVFCI-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds4

About 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one

1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 82176092) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID82176092
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2cc(C(O)CC(C)C)ccc21
InChIInChI=1S/C17H25NO2/c1-4-18-15-9-8-14(16(19)10-12(2)3)11-13(15)6-5-7-17(18)20/h8-9,11-12,16,19H,4-7,10H2,1-3H3
InChIKeyUPAIJVHNKJVFCI-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-7-(1-hydroxyethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 82176086
1-ethyl-5-(1-hydroxypropyl)-3H-indol-2-one
CID 82172045
1-ethyl-6-[hydroxy-(4-methylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 82173929
7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 79787133
1-ethyl-5-[hydroxy-(4-methylphenyl)methyl]-3H-indol-2-one
CID 82172057
1-(1,3-dihydro-2-benzofuran-5-yl)-3-methylbutan-1-ol
CID 63019372
6-[amino-(2-methylphenyl)methyl]-1-ethyl-3,4-dihydroquinolin-2-one
CID 82173906
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methylpropanamide
CID 20933542
1-ethyl-2-oxo-N-propan-2-yl-3,4-dihydroquinoline-6-sulfonamide
CID 119055614
6-(1-hydroxybutyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63106881
7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61483473
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 82176092) is 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)CCCc2cc(C(O)CC(C)C)ccc21.
What is the InChIKey of 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is UPAIJVHNKJVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-18-15-9-8-14(16(19)10-12(2)3)11-13(15)6-5-7-17(18)20/h8-9,11-12,16,19H,4-7,10H2,1-3H3.
What are the key properties of 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(1-hydroxy-3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 82176092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).