1-methyl-8-phenyl-1,4-diazocan-5-one

C13H18N2O — CID 86192713

IUPAC1-methyl-8-phenyl-1,4-diazocan-5-one
SMILESCN1CCNC(=O)CCC1c1ccccc1
InChIInChI=1S/C13H18N2O/c1-15-10-9-14-13(16)8-7-12(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16)
InChIKeyPMNGGSYYOGTJHS-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.57
Rot. Bonds1

About 1-methyl-8-phenyl-1,4-diazocan-5-one

1-methyl-8-phenyl-1,4-diazocan-5-one (PubChem CID 86192713) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-methyl-8-phenyl-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-methyl-8-phenyl-1,4-diazocan-5-one
PubChem CID86192713
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-methyl-8-phenyl-1,4-diazocan-5-one
SMILESCN1CCNC(=O)CCC1c1ccccc1
InChIInChI=1S/C13H18N2O/c1-15-10-9-14-13(16)8-7-12(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16)
InChIKeyPMNGGSYYOGTJHS-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-phenylazetidin-2-one;pyrrolidin-2-one
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1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
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(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-phenyl-1,4-diazocan-5-one?
The IUPAC name of 1-methyl-8-phenyl-1,4-diazocan-5-one (CID 86192713) is 1-methyl-8-phenyl-1,4-diazocan-5-one.
What is the SMILES notation for 1-methyl-8-phenyl-1,4-diazocan-5-one?
The canonical SMILES for 1-methyl-8-phenyl-1,4-diazocan-5-one is CN1CCNC(=O)CCC1c1ccccc1.
What is the InChIKey of 1-methyl-8-phenyl-1,4-diazocan-5-one?
The InChIKey is PMNGGSYYOGTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15-10-9-14-13(16)8-7-12(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16).
What are the key properties of 1-methyl-8-phenyl-1,4-diazocan-5-one?
1-methyl-8-phenyl-1,4-diazocan-5-one has a molecular weight of 218.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-phenyl-1,4-diazocan-5-one is sourced from PubChem (CID 86192713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).