ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate

C17H23NO3 — CID 103484512

IUPACethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
SMILESCCOC(=O)CCC(=O)CN1CCCCc2ccccc21
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)11-10-15(19)13-18-12-6-5-8-14-7-3-4-9-16(14)18/h3-4,7,9H,2,5-6,8,10-13H2,1H3
InChIKeyQPEODVFRSUBRHZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate

ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate (PubChem CID 103484512) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
PubChem CID103484512
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
SMILESCCOC(=O)CCC(=O)CN1CCCCc2ccccc21
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)11-10-15(19)13-18-12-6-5-8-14-7-3-4-9-16(14)18/h3-4,7,9H,2,5-6,8,10-13H2,1H3
InChIKeyQPEODVFRSUBRHZ-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507115
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
fluoro 2-(3,4-dihydro-2H-quinolin-1-yl)acetate
CID 145056467
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 82050319
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
N-butyl-2-(3,4-dihydro-2H-quinolin-1-yl)-N-methylacetamide
CID 109006191
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate (CID 103484512) is ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate is CCOC(=O)CCC(=O)CN1CCCCc2ccccc21.
What is the InChIKey of ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
The InChIKey is QPEODVFRSUBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)11-10-15(19)13-18-12-6-5-8-14-7-3-4-9-16(14)18/h3-4,7,9H,2,5-6,8,10-13H2,1H3.
What are the key properties of ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate?
ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate is sourced from PubChem (CID 103484512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).