(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one

C14H20N2O2 — CID 71489142

IUPAC(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one
SMILESCN1CCCN(CO)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-17)14(18)10-13(15)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyFOSXBMBYQMXSCE-ZDUSSCGKSA-N
MW248.33 g/mol
LogP1.23
Rot. Bonds2

About (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one

(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one (PubChem CID 71489142) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one
PubChem CID71489142
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one
SMILESCN1CCCN(CO)C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-17)14(18)10-13(15)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyFOSXBMBYQMXSCE-ZDUSSCGKSA-N
XLogP1.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5-methyl-1-[4-[(4R)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
CID 177447150
(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one
CID 71514870
1-methyl-2-phenylazepane
CID 23447707
1-methyl-2-phenylazetidine
CID 576373
(4R)-1-(2-methoxyethyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94047218
4-methyl-3-phenyl-1,4-oxazepane
CID 144722829
1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 74235101
1-ethyl-4-phenyl-1,5-diazocan-2-one
CID 13048239
1-methyl-8-phenyl-1,4-diazocan-5-one
CID 86192713
1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101
8-acetyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131898592
1-(4-methyl-3-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 77095873

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one?
The IUPAC name of (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one (CID 71489142) is (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one.
What is the SMILES notation for (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one?
The canonical SMILES for (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one is CN1CCCN(CO)C(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one?
The InChIKey is FOSXBMBYQMXSCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-17)14(18)10-13(15)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one?
(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one is sourced from PubChem (CID 71489142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).