1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C26H33N3O4 — CID 45160154

IUPAC1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccncc3)C2)cc1
InChIInChI=1S/C26H33N3O4/c1-32-23-9-7-20(8-10-23)15-25(30)28-16-24(33-19-21-11-13-27-14-12-21)17-29(26(31)18-28)22-5-3-2-4-6-22/h7-14,22,24H,2-6,15-19H2,1H3
InChIKeyVDKHMKFETCOOER-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.22
Rot. Bonds7

About 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45160154) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45160154
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccncc3)C2)cc1
InChIInChI=1S/C26H33N3O4/c1-32-23-9-7-20(8-10-23)15-25(30)28-16-24(33-19-21-11-13-27-14-12-21)17-29(26(31)18-28)22-5-3-2-4-6-22/h7-14,22,24H,2-6,15-19H2,1H3
InChIKeyVDKHMKFETCOOER-UHFFFAOYSA-N
XLogP3.22
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582
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
1-cyclohexyl-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161759
(6S)-1-cyclohexyl-4-(1-propan-2-ylpyrazole-4-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26146652
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(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)-1-cyclohexyl-4-(3-ethynylbenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26133474
(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
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
(6R)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136647
(6S)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136646

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45160154) is 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CC(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccncc3)C2)cc1.
What is the InChIKey of 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is VDKHMKFETCOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-23-9-7-20(8-10-23)15-25(30)28-16-24(33-19-21-11-13-27-14-12-21)17-29(26(31)18-28)22-5-3-2-4-6-22/h7-14,22,24H,2-6,15-19H2,1H3.
What are the key properties of 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45160154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).