methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate

C17H25NO2 — CID 115666836

IUPACmethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCc2ccccc2CC1
InChIInChI=1S/C17H25NO2/c1-3-4-9-16(17(19)20-2)18-12-10-14-7-5-6-8-15(14)11-13-18/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyVBQYXDQSGPAZEN-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate

methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate (PubChem CID 115666836) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
PubChem CID115666836
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCc2ccccc2CC1
InChIInChI=1S/C17H25NO2/c1-3-4-9-16(17(19)20-2)18-12-10-14-7-5-6-8-15(14)11-13-18/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyVBQYXDQSGPAZEN-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate?
The IUPAC name of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate (CID 115666836) is methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate.
What is the SMILES notation for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate?
The canonical SMILES for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate is CCCCC(C(=O)OC)N1CCc2ccccc2CC1.
What is the InChIKey of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate?
The InChIKey is VBQYXDQSGPAZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-9-16(17(19)20-2)18-12-10-14-7-5-6-8-15(14)11-13-18/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate?
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate has a molecular weight of 275.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate is sourced from PubChem (CID 115666836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).