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

C24H29F2N3O2 — CID 45159680

IUPAC1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1C1CCCCC1
InChIInChI=1S/C24H29F2N3O2/c25-22-10-6-11-23(26)21(22)15-28-13-20(31-17-18-7-4-5-12-27-18)14-29(24(30)16-28)19-8-2-1-3-9-19/h4-7,10-12,19-20H,1-3,8-9,13-17H2
InChIKeySYCDRJPROHVPPS-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.92
Rot. Bonds6

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

1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159680) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159680
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1C1CCCCC1
InChIInChI=1S/C24H29F2N3O2/c25-22-10-6-11-23(26)21(22)15-28-13-20(31-17-18-7-4-5-12-27-18)14-29(24(30)16-28)19-8-2-1-3-9-19/h4-7,10-12,19-20H,1-3,8-9,13-17H2
InChIKeySYCDRJPROHVPPS-UHFFFAOYSA-N
XLogP3.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45159680) is 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is O=C1CN(Cc2c(F)cccc2F)CC(OCc2ccccn2)CN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is SYCDRJPROHVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c25-22-10-6-11-23(26)21(22)15-28-13-20(31-17-18-7-4-5-12-27-18)14-29(24(30)16-28)19-8-2-1-3-9-19/h4-7,10-12,19-20H,1-3,8-9,13-17H2.
What are the key properties of 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 429.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).