5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one

C14H20N2O2 — CID 117016023

IUPAC5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESCOCCCN1CCNCc2ccccc2C1=O
InChIInChI=1S/C14H20N2O2/c1-18-10-4-8-16-9-7-15-11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,15H,4,7-11H2,1H3
InChIKeyLWMCVMVHTFCTDK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.27
Rot. Bonds4

About 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one

5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (PubChem CID 117016023) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.

Molecular Properties

Compound Name5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
PubChem CID117016023
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESCOCCCN1CCNCc2ccccc2C1=O
InChIInChI=1S/C14H20N2O2/c1-18-10-4-8-16-9-7-15-11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,15H,4,7-11H2,1H3
InChIKeyLWMCVMVHTFCTDK-UHFFFAOYSA-N
XLogP1.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016011
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016029
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
1-[3-(2-methoxyethoxy)propyl]piperazin-2-one
CID 103412181
1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 42630534
5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016035
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 165464110
1-(3-methoxypropyl)-3-methylpiperazin-2-one
CID 63608171
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The IUPAC name of 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (CID 117016023) is 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.
What is the SMILES notation for 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The canonical SMILES for 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is COCCCN1CCNCc2ccccc2C1=O.
What is the InChIKey of 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The InChIKey is LWMCVMVHTFCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-10-4-8-16-9-7-15-11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,15H,4,7-11H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one has a molecular weight of 248.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is sourced from PubChem (CID 117016023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).