1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one

C18H21N3O2 — CID 75439270

IUPAC1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2OCc2cccnc2)CCN1
InChIInChI=1S/C18H21N3O2/c22-18-7-10-21(11-9-20-18)13-16-5-1-2-6-17(16)23-14-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,22)
InChIKeyGFDIXGBLAOIXAH-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.98
Rot. Bonds5

About 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one

1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 75439270) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID75439270
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2OCc2cccnc2)CCN1
InChIInChI=1S/C18H21N3O2/c22-18-7-10-21(11-9-20-18)13-16-5-1-2-6-17(16)23-14-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,22)
InChIKeyGFDIXGBLAOIXAH-UHFFFAOYSA-N
XLogP1.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one (CID 75439270) is 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2OCc2cccnc2)CCN1.
What is the InChIKey of 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is GFDIXGBLAOIXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18-7-10-21(11-9-20-18)13-16-5-1-2-6-17(16)23-14-15-4-3-8-19-12-15/h1-6,8,12H,7,9-11,13-14H2,(H,20,22).
What are the key properties of 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one?
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 311.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75439270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).