(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C21H33N3O4 — CID 26223323

IUPAC(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESC[C@@H](CCO)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1
InChIInChI=1S/C21H33N3O4/c1-17(5-9-25)23-13-20(28-16-19-4-2-3-8-22-19)14-24(21(26)15-23)12-18-6-10-27-11-7-18/h2-4,8,17-18,20,25H,5-7,9-16H2,1H3/t17-,20+/m0/s1
InChIKeyWAQXYPOBEFFYHX-FXAWDEMLSA-N
MW391.51 g/mol
LogP1.31
Rot. Bonds8

About (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26223323) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26223323
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESC[C@@H](CCO)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1
InChIInChI=1S/C21H33N3O4/c1-17(5-9-25)23-13-20(28-16-19-4-2-3-8-22-19)14-24(21(26)15-23)12-18-6-10-27-11-7-18/h2-4,8,17-18,20,25H,5-7,9-16H2,1H3/t17-,20+/m0/s1
InChIKeyWAQXYPOBEFFYHX-FXAWDEMLSA-N
XLogP1.31
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26225258
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45163570
3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 45159042
4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45160008
4-[1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl]morpholine
CID 135119659
(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26138489
2-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]pyridine
CID 134434529
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26138532
(6S)-4-[4-(furan-2-yl)benzoyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 29151362
(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26227927

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26223323) is (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is C[C@@H](CCO)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1.
What is the InChIKey of (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is WAQXYPOBEFFYHX-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-17(5-9-25)23-13-20(28-16-19-4-2-3-8-22-19)14-24(21(26)15-23)12-18-6-10-27-11-7-18/h2-4,8,17-18,20,25H,5-7,9-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 391.51 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26223323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).