methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate

C15H19NO3 — CID 114337369

IUPACmethyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-11(10-15(18)19-2)16-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyJSEOHMYVVGYTTQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.42
Rot. Bonds3

About methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate

methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate (PubChem CID 114337369) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
PubChem CID114337369
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-11(10-15(18)19-2)16-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3
InChIKeyJSEOHMYVVGYTTQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
CID 114337393
1-(4-methoxybutan-2-yl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114337015
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336498
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 106990763
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336953
N-tert-butyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxamide
CID 114336650
3-hydroxy-4-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
CID 114337384
N-[1-(1-methoxypropan-2-yl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033947
methyl (3R)-3-[[(2S)-2-phenyl-2-pyrrolidin-1-ylacetyl]amino]butanoate
CID 95967811
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate?
The IUPAC name of methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate (CID 114337369) is methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate.
What is the SMILES notation for methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate?
The canonical SMILES for methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate is COC(=O)CC(C)N1CCCC(=O)c2ccccc21.
What is the InChIKey of methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate?
The InChIKey is JSEOHMYVVGYTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(10-15(18)19-2)16-9-5-8-14(17)12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3.
What are the key properties of methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate?
methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate is sourced from PubChem (CID 114337369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).