1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione

C15H18F2N2O2 — CID 114934714

IUPAC1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CC(C)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-3-13-15(21)19(9(2)7-14(20)18-13)8-10-11(16)5-4-6-12(10)17/h4-6,9,13H,3,7-8H2,1-2H3,(H,18,20)
InChIKeyXREQEZVMMLJGSZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.98
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione

1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 114934714) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
PubChem CID114934714
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CC(C)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-3-13-15(21)19(9(2)7-14(20)18-13)8-10-11(16)5-4-6-12(10)17/h4-6,9,13H,3,7-8H2,1-2H3,(H,18,20)
InChIKeyXREQEZVMMLJGSZ-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dichlorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
CID 107310601
3-ethyl-7-methyl-1-(pyridin-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64884616
3-ethyl-7-methyl-1-[2-(2-oxo-1-pyridinyl)ethyl]-1,4-diazepane-2,5-dione
CID 82899910
3-ethyl-7-methyl-1-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883241
3-ethyl-1-(2-ethylbutyl)-7-methyl-1,4-diazepane-2,5-dione
CID 82935951
1-[(2,6-difluorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 114934698
7-methyl-1-[(2-methylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64882430
7-methyl-1,3-dipropyl-1,4-diazepane-2,5-dione
CID 64882235
3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882463
7-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882972
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 114861309
1-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 114933249

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione (CID 114934714) is 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CC(C)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is XREQEZVMMLJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-3-13-15(21)19(9(2)7-14(20)18-13)8-10-11(16)5-4-6-12(10)17/h4-6,9,13H,3,7-8H2,1-2H3,(H,18,20).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione?
1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 296.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114934714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).