1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one

C18H27NO2 — CID 114337429

IUPAC1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C18H27NO2/c1-3-8-14(9-4-2)18(21)19-13-7-12-17(20)15-10-5-6-11-16(15)19/h5-6,10-11,14,17,20H,3-4,7-9,12-13H2,1-2H3
InChIKeyWVLHYOJTBZJLJR-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.06
Rot. Bonds5

About 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one (PubChem CID 114337429) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
PubChem CID114337429
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C18H27NO2/c1-3-8-14(9-4-2)18(21)19-13-7-12-17(20)15-10-5-6-11-16(15)19/h5-6,10-11,14,17,20H,3-4,7-9,12-13H2,1-2H3
InChIKeyWVLHYOJTBZJLJR-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 114337478
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338347
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-morpholin-4-ylmethanone
CID 114337465
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
CID 114337455
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112603238
2-ethyl-1-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 110636173

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one?
The IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one (CID 114337429) is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one?
The canonical SMILES for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one?
The InChIKey is WVLHYOJTBZJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-8-14(9-4-2)18(21)19-13-7-12-17(20)15-10-5-6-11-16(15)19/h5-6,10-11,14,17,20H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one?
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one has a molecular weight of 289.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one is sourced from PubChem (CID 114337429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).