1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

C13H14BrFN2O2 — CID 64882185

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(Cc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-8-13(19)17(5-4-12(18)16-8)7-9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,18)
InChIKeyMNRLBKYBGQGNJC-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.83
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64882185) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64882185
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(Cc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-8-13(19)17(5-4-12(18)16-8)7-9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,18)
InChIKeyMNRLBKYBGQGNJC-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (CID 64882185) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(Cc2ccc(F)c(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is MNRLBKYBGQGNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-8-13(19)17(5-4-12(18)16-8)7-9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 329.17 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).