1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

C23H32N6O3 — CID 45160924

IUPAC1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
SMILESO=C(CCCn1cncn1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1
InChIInChI=1S/C23H32N6O3/c30-22(10-6-12-28-18-24-17-26-28)27-13-21(32-16-19-7-4-5-11-25-19)14-29(23(31)15-27)20-8-2-1-3-9-20/h4-5,7,11,17-18,20-21H,1-3,6,8-10,12-16H2
InChIKeyVOQNAUHUBULFPV-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.04
Rot. Bonds8

About 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one

1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one (PubChem CID 45160924) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
PubChem CID45160924
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
SMILESO=C(CCCn1cncn1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1
InChIInChI=1S/C23H32N6O3/c30-22(10-6-12-28-18-24-17-26-28)27-13-21(32-16-19-7-4-5-11-25-19)14-29(23(31)15-27)20-8-2-1-3-9-20/h4-5,7,11,17-18,20-21H,1-3,6,8-10,12-16H2
InChIKeyVOQNAUHUBULFPV-UHFFFAOYSA-N
XLogP2.04
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-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
(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26227927
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101
1-(18-ethyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155993263
1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159371
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one (CID 45160924) is 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one is O=C(CCCn1cncn1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1.
What is the InChIKey of 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
The InChIKey is VOQNAUHUBULFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c30-22(10-6-12-28-18-24-17-26-28)27-13-21(32-16-19-7-4-5-11-25-19)14-29(23(31)15-27)20-8-2-1-3-9-20/h4-5,7,11,17-18,20-21H,1-3,6,8-10,12-16H2.
What are the key properties of 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one?
1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one has a molecular weight of 440.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45160924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).