1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one

C26H32N4O2 — CID 132778984

IUPAC1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2OC)C1=O
InChIInChI=1S/C26H32N4O2/c1-3-14-30-16-15-29(19-25-27-12-13-28-25)18-21(26(30)31)17-20-8-4-5-9-22(20)23-10-6-7-11-24(23)32-2/h4-13,21H,3,14-19H2,1-2H3,(H,27,28)
InChIKeyXOXJQRWDAWDQSS-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.00
Rot. Bonds8

About 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one

1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 132778984) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID132778984
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2OC)C1=O
InChIInChI=1S/C26H32N4O2/c1-3-14-30-16-15-29(19-25-27-12-13-28-25)18-21(26(30)31)17-20-8-4-5-9-22(20)23-10-6-7-11-24(23)32-2/h4-13,21H,3,14-19H2,1-2H3,(H,27,28)
InChIKeyXOXJQRWDAWDQSS-UHFFFAOYSA-N
XLogP4.00
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one (CID 132778984) is 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(Cc2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2OC)C1=O.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is XOXJQRWDAWDQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-14-30-16-15-29(19-25-27-12-13-28-25)18-21(26(30)31)17-20-8-4-5-9-22(20)23-10-6-7-11-24(23)32-2/h4-13,21H,3,14-19H2,1-2H3,(H,27,28).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one?
1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 432.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 132778984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).