1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C25H28N4O2 — CID 45165087

IUPAC1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cccnc2)CC(OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C25H28N4O2/c30-25-19-28(16-23-7-4-11-27-15-23)17-24(31-20-22-8-12-26-13-9-22)18-29(25)14-10-21-5-2-1-3-6-21/h1-9,11-13,15,24H,10,14,16-20H2
InChIKeyNSKSWAZBSNEXOM-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.95
Rot. Bonds8

About 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45165087) has the molecular formula C25H28N4O2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45165087
Molecular FormulaC25H28N4O2
Molecular Weight416.52 g/mol
Exact Mass416.22
IUPAC Name1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cccnc2)CC(OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C25H28N4O2/c30-25-19-28(16-23-7-4-11-27-15-23)17-24(31-20-22-8-12-26-13-9-22)18-29(25)14-10-21-5-2-1-3-6-21/h1-9,11-13,15,24H,10,14,16-20H2
InChIKeyNSKSWAZBSNEXOM-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 26228751
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462
(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 28739133
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45165087) is 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C1CN(Cc2cccnc2)CC(OCc2ccncc2)CN1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is NSKSWAZBSNEXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-25-19-28(16-23-7-4-11-27-15-23)17-24(31-20-22-8-12-26-13-9-22)18-29(25)14-10-21-5-2-1-3-6-21/h1-9,11-13,15,24H,10,14,16-20H2.
What are the key properties of 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 416.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45165087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).