1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione

C15H18F2N2O2 — CID 103587690

IUPAC1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(F)c(C)cc2F)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-10(16)9(2)7-11(13)17/h7-8,12H,3-6H2,1-2H3,(H,18,20)
InChIKeyXDEKQGMHDOJEDW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.29
Rot. Bonds3

About 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione

1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 103587690) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID103587690
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(F)c(C)cc2F)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-10(16)9(2)7-11(13)17/h7-8,12H,3-6H2,1-2H3,(H,18,20)
InChIKeyXDEKQGMHDOJEDW-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 102855276
3-propyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane-2,5-dione
CID 64969881
1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 104725412
1-(4-methyl-3-pyridinyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64970685
1-(2,5-difluoro-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 103587706
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylpiperazine-2,5-dione
CID 107594321
1-(2-fluoro-5-methylphenyl)-3-propylpiperazine-2,5-dione
CID 64959948
1-(5-bromo-2-fluorophenyl)-3-propylpiperazine-2,5-dione
CID 64961022
1-(2,4-difluorophenyl)-3-propylpiperazine-2,5-dione
CID 64957820
1-(2-ethoxyphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64957042
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(2,5-difluoro-4-methylphenyl)-3-(ethylamino)piperidin-2-one
CID 103587567

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione (CID 103587690) is 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(c2cc(F)c(C)cc2F)C1=O.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is XDEKQGMHDOJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-10(16)9(2)7-11(13)17/h7-8,12H,3-6H2,1-2H3,(H,18,20).
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 296.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 103587690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).