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

C18H28N2O2 — CID 101001615

IUPAC(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIInChI=1S/C18H28N2O2/c1-3-4-5-6-11-17-18(22)19-15(13-21)12-14-9-7-8-10-16(14)20(17)2/h7-10,15,17,21H,3-6,11-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyDHMPERBZMUHYSD-RDJZCZTQSA-N
MW304.43 g/mol
LogP2.49
Rot. Bonds6

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

(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 101001615) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID101001615
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIInChI=1S/C18H28N2O2/c1-3-4-5-6-11-17-18(22)19-15(13-21)12-14-9-7-8-10-16(14)20(17)2/h7-10,15,17,21H,3-6,11-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyDHMPERBZMUHYSD-RDJZCZTQSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.49
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-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 101001615) is (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C.
What is the InChIKey of (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is DHMPERBZMUHYSD-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-4-5-6-11-17-18(22)19-15(13-21)12-14-9-7-8-10-16(14)20(17)2/h7-10,15,17,21H,3-6,11-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1.
What are the key properties of (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 304.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 101001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).