(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C23H32N6O3 — CID 26133191

IUPAC(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(C)n(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)n1
InChIInChI=1S/C23H32N6O3/c1-17-25-18(2)29(26-17)15-22(30)27-12-21(32-16-19-7-6-10-24-11-19)13-28(23(31)14-27)20-8-4-3-5-9-20/h6-7,10-11,20-21H,3-5,8-9,12-16H2,1-2H3/t21-/m1/s1
InChIKeyMHYCTJVAIATEMQ-OAQYLSRUSA-N
MW440.55 g/mol
LogP1.88
Rot. Bonds6

About (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26133191) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26133191
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(C)n(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)n1
InChIInChI=1S/C23H32N6O3/c1-17-25-18(2)29(26-17)15-22(30)27-12-21(32-16-19-7-6-10-24-11-19)13-28(23(31)14-27)20-8-4-3-5-9-20/h6-7,10-11,20-21H,3-5,8-9,12-16H2,1-2H3/t21-/m1/s1
InChIKeyMHYCTJVAIATEMQ-OAQYLSRUSA-N
XLogP1.88
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159371
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(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
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818
(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-(3-prop-2-enoxybenzoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26132778
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744688

Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (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) is (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(C)n(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)n1.
What is the InChIKey of (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is MHYCTJVAIATEMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-17-25-18(2)29(26-17)15-22(30)27-12-21(32-16-19-7-6-10-24-11-19)13-28(23(31)14-27)20-8-4-3-5-9-20/h6-7,10-11,20-21H,3-5,8-9,12-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 440.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26133191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).