1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

C27H34N2O3 — CID 110229417

IUPAC1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)CC2CCCCC2)CCNC1=O
InChIInChI=1S/C27H34N2O3/c1-32-25-14-8-7-13-24(25)23-12-6-5-11-21(23)18-22-19-29(16-15-28-27(22)31)26(30)17-20-9-3-2-4-10-20/h5-8,11-14,20,22H,2-4,9-10,15-19H2,1H3,(H,28,31)
InChIKeyILXGNKZZNPJPDW-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.45
Rot. Bonds6

About 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 110229417) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID110229417
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)CC2CCCCC2)CCNC1=O
InChIInChI=1S/C27H34N2O3/c1-32-25-14-8-7-13-24(25)23-12-6-5-11-21(23)18-22-19-29(16-15-28-27(22)31)26(30)17-20-9-3-2-4-10-20/h5-8,11-14,20,22H,2-4,9-10,15-19H2,1H3,(H,28,31)
InChIKeyILXGNKZZNPJPDW-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 110229417) is 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is COc1ccccc1-c1ccccc1CC1CN(C(=O)CC2CCCCC2)CCNC1=O.
What is the InChIKey of 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ILXGNKZZNPJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-32-25-14-8-7-13-24(25)23-12-6-5-11-21(23)18-22-19-29(16-15-28-27(22)31)26(30)17-20-9-3-2-4-10-20/h5-8,11-14,20,22H,2-4,9-10,15-19H2,1H3,(H,28,31).
What are the key properties of 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 434.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110229417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).