1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C25H25F2N3O2 — CID 45165207

IUPAC1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1Cc1ccccc1
InChIInChI=1S/C25H25F2N3O2/c26-23-10-6-11-24(27)22(23)16-29-14-21(32-18-20-9-4-5-12-28-20)15-30(25(31)17-29)13-19-7-2-1-3-8-19/h1-12,21H,13-18H2
InChIKeyNBAHOOSFYFOKNP-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.79
Rot. Bonds7

About 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45165207) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45165207
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1Cc1ccccc1
InChIInChI=1S/C25H25F2N3O2/c26-23-10-6-11-24(27)22(23)16-29-14-21(32-18-20-9-4-5-12-28-20)15-30(25(31)17-29)13-19-7-2-1-3-8-19/h1-12,21H,13-18H2
InChIKeyNBAHOOSFYFOKNP-UHFFFAOYSA-N
XLogP3.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45165207) is 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is O=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is NBAHOOSFYFOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c26-23-10-6-11-24(27)22(23)16-29-14-21(32-18-20-9-4-5-12-28-20)15-30(25(31)17-29)13-19-7-2-1-3-8-19/h1-12,21H,13-18H2.
What are the key properties of 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 437.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45165207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).