(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C22H36N2O2 — CID 10666255

IUPAC(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIInChI=1S/C22H36N2O2/c1-3-4-5-6-7-8-9-10-15-21-22(26)23-19(17-25)16-18-13-11-12-14-20(18)24(21)2/h11-14,19,21,25H,3-10,15-17H2,1-2H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyUZOFJSPXOMWUFZ-FPOVZHCZSA-N
MW360.54 g/mol
LogP4.06
Rot. Bonds10

About (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 10666255) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID10666255
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIInChI=1S/C22H36N2O2/c1-3-4-5-6-7-8-9-10-15-21-22(26)23-19(17-25)16-18-13-11-12-14-20(18)24(21)2/h11-14,19,21,25H,3-10,15-17H2,1-2H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyUZOFJSPXOMWUFZ-FPOVZHCZSA-N
XLogP4.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 10666255) is (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C.
What is the InChIKey of (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is UZOFJSPXOMWUFZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-3-4-5-6-7-8-9-10-15-21-22(26)23-19(17-25)16-18-13-11-12-14-20(18)24(21)2/h11-14,19,21,25H,3-10,15-17H2,1-2H3,(H,23,26)/t19-,21-/m0/s1.
What are the key properties of (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
(2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 360.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-decyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 10666255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).