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

C15H18BrFN2O2 — CID 79697961

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-2-3-13-15(21)19(5-4-14(20)18-13)9-10-6-11(16)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H,18,20)
InChIKeySBMBXNUTJDJGAH-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.61
Rot. Bonds4

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

1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 79697961) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID79697961
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-2-3-13-15(21)19(5-4-14(20)18-13)9-10-6-11(16)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H,18,20)
InChIKeySBMBXNUTJDJGAH-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione (CID 79697961) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(Cc2cc(F)cc(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is SBMBXNUTJDJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-2-3-13-15(21)19(5-4-14(20)18-13)9-10-6-11(16)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H,18,20).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79697961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).