1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione

C13H14F2N2O2 — CID 64884158

IUPAC1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-8-4-12(18)16-6-13(19)17(8)7-9-2-3-10(14)5-11(9)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,18)
InChIKeyASXCUGXPWBOSJO-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.20
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione

1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 64884158) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
PubChem CID64884158
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-8-4-12(18)16-6-13(19)17(8)7-9-2-3-10(14)5-11(9)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,18)
InChIKeyASXCUGXPWBOSJO-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione (CID 64884158) is 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione is CC1CC(=O)NCC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is ASXCUGXPWBOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-8-4-12(18)16-6-13(19)17(8)7-9-2-3-10(14)5-11(9)15/h2-3,5,8H,4,6-7H2,1H3,(H,16,18).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione?
1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 268.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).