4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one

C21H26N2O3 — CID 22088999

IUPAC4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one
SMILESCOC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1CO
InChIInChI=1S/C21H26N2O3/c1-26-20-17(14-24)18(12-15-8-4-2-5-9-15)22-21(25)23-19(20)13-16-10-6-3-7-11-16/h2-11,17-20,24H,12-14H2,1H3,(H2,22,23,25)
InChIKeyNGPFUCZEABMJNE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.15
Rot. Bonds6

About 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one

4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one (PubChem CID 22088999) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one
PubChem CID22088999
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one
SMILESCOC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1CO
InChIInChI=1S/C21H26N2O3/c1-26-20-17(14-24)18(12-15-8-4-2-5-9-15)22-21(25)23-19(20)13-16-10-6-3-7-11-16/h2-11,17-20,24H,12-14H2,1H3,(H2,22,23,25)
InChIKeyNGPFUCZEABMJNE-UHFFFAOYSA-N
XLogP2.15
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one?
The IUPAC name of 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one (CID 22088999) is 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one.
What is the SMILES notation for 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one?
The canonical SMILES for 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one is COC1C(Cc2ccccc2)NC(=O)NC(Cc2ccccc2)C1CO.
What is the InChIKey of 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one?
The InChIKey is NGPFUCZEABMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20-17(14-24)18(12-15-8-4-2-5-9-15)22-21(25)23-19(20)13-16-10-6-3-7-11-16/h2-11,17-20,24H,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one?
4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibenzyl-5-(hydroxymethyl)-6-methoxy-1,3-diazepan-2-one is sourced from PubChem (CID 22088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).