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

C17H23NO3 — CID 103484454

IUPACethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
SMILESCCOC(=O)CCC(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)10-9-16(19)13-18-11-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyXJCMDVNSGDQPHG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.35
Rot. Bonds6

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

ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate (PubChem CID 103484454) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
PubChem CID103484454
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
SMILESCCOC(=O)CCC(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)10-9-16(19)13-18-11-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyXJCMDVNSGDQPHG-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate (CID 103484454) is ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate is CCOC(=O)CCC(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The InChIKey is XJCMDVNSGDQPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)10-9-16(19)13-18-11-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,2,5,8-13H2,1H3.
What are the key properties of ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.35, 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-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate is sourced from PubChem (CID 103484454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).