1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C15H18F2N2O2 — CID 64957836

IUPAC1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-9(2)7-13-15(21)19(6-5-14(20)18-13)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,18,20)
InChIKeyRMKLDBYLGPQZRD-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.23
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64957836) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64957836
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C15H18F2N2O2/c1-9(2)7-13-15(21)19(6-5-14(20)18-13)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,18,20)
InChIKeyRMKLDBYLGPQZRD-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189
1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64962688
3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 107587031
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 114840984
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64956077
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 107640177
3-bromo-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 63788910
1-(3-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64970831
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
1-(3,4-difluorophenyl)-5-(2-methylpropyl)pyrrolidin-2-one
CID 90898772
1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 107370895
1-(2,5-difluoro-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 103587706

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 64957836) is 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is RMKLDBYLGPQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-9(2)7-13-15(21)19(6-5-14(20)18-13)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,18,20).
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 296.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64957836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).