(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C22H33N3O2 — CID 26227927

IUPAC(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)=CCN1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C22H33N3O2/c1-18(2)11-13-24-14-21(27-17-19-8-6-7-12-23-19)15-25(22(26)16-24)20-9-4-3-5-10-20/h6-8,11-12,20-21H,3-5,9-10,13-17H2,1-2H3/t21-/m0/s1
InChIKeyVMLUMMYVAUJRMV-NRFANRHFSA-N
MW371.53 g/mol
LogP3.41
Rot. Bonds6

About (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26227927) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26227927
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)=CCN1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1
InChIInChI=1S/C22H33N3O2/c1-18(2)11-13-24-14-21(27-17-19-8-6-7-12-23-19)15-25(22(26)16-24)20-9-4-3-5-10-20/h6-8,11-12,20-21H,3-5,9-10,13-17H2,1-2H3/t21-/m0/s1
InChIKeyVMLUMMYVAUJRMV-NRFANRHFSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-cyclohexyl-4-[(1R)-2,2-diethylcyclopropanecarbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146598
1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
CID 45160924
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70714333
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26225258
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26229155
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889
1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
CID 72865091

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26227927) is (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is CC(C)=CCN1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1.
What is the InChIKey of (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is VMLUMMYVAUJRMV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-18(2)11-13-24-14-21(27-17-19-8-6-7-12-23-19)15-25(22(26)16-24)20-9-4-3-5-10-20/h6-8,11-12,20-21H,3-5,9-10,13-17H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 371.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26227927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).