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

C26H29N3O3 — CID 26133474

IUPAC(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESC#Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c1
InChIInChI=1S/C26H29N3O3/c1-2-20-7-6-8-22(15-20)26(31)28-16-24(32-19-21-11-13-27-14-12-21)17-29(25(30)18-28)23-9-4-3-5-10-23/h1,6-8,11-15,23-24H,3-5,9-10,16-19H2/t24-/m0/s1
InChIKeyZLUDZDYXVYSLBX-DEOSSOPVSA-N
MW431.54 g/mol
LogP3.27
Rot. Bonds5

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

(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26133474) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26133474
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESC#Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c1
InChIInChI=1S/C26H29N3O3/c1-2-20-7-6-8-22(15-20)26(31)28-16-24(32-19-21-11-13-27-14-12-21)17-29(25(30)18-28)23-9-4-3-5-10-23/h1,6-8,11-15,23-24H,3-5,9-10,16-19H2/t24-/m0/s1
InChIKeyZLUDZDYXVYSLBX-DEOSSOPVSA-N
XLogP3.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6S)-1-cyclohexyl-4-(1-propan-2-ylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26146652
1-cyclohexyl-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161759
(6S)-1-cyclohexyl-4-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26132778
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6R)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26147254
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26145446

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 26133474) is (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is C#Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c1.
What is the InChIKey of (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is ZLUDZDYXVYSLBX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-2-20-7-6-8-22(15-20)26(31)28-16-24(32-19-21-11-13-27-14-12-21)17-29(25(30)18-28)23-9-4-3-5-10-23/h1,6-8,11-15,23-24H,3-5,9-10,16-19H2/t24-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.27, 5 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-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26133474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).