(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C24H33N3O3 — CID 26137818

IUPAC(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C([C@H]1CC=CCC1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1
InChIInChI=1S/C24H33N3O3/c28-23-17-26(24(29)20-9-3-1-4-10-20)15-22(30-18-19-8-7-13-25-14-19)16-27(23)21-11-5-2-6-12-21/h1,3,7-8,13-14,20-22H,2,4-6,9-12,15-18H2/t20-,22-/m0/s1
InChIKeyXXVKBBNVQIZOBA-UNMCSNQZSA-N
MW411.55 g/mol
LogP3.33
Rot. Bonds5

About (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26137818) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26137818
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C([C@H]1CC=CCC1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1
InChIInChI=1S/C24H33N3O3/c28-23-17-26(24(29)20-9-3-1-4-10-20)15-22(30-18-19-8-7-13-25-14-19)16-27(23)21-11-5-2-6-12-21/h1,3,7-8,13-14,20-22H,2,4-6,9-12,15-18H2/t20-,22-/m0/s1
InChIKeyXXVKBBNVQIZOBA-UNMCSNQZSA-N
XLogP3.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26139481
(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26134001
1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159371
(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26133191
(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26132778
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101
methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
CID 45162033
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26137818) is (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is O=C([C@H]1CC=CCC1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1.
What is the InChIKey of (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is XXVKBBNVQIZOBA-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-23-17-26(24(29)20-9-3-1-4-10-20)15-22(30-18-19-8-7-13-25-14-19)16-27(23)21-11-5-2-6-12-21/h1,3,7-8,13-14,20-22H,2,4-6,9-12,15-18H2/t20-,22-/m0/s1.
What are the key properties of (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 411.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26137818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).