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

C15H16BrFN2O2 — CID 79697963

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2cc(F)cc(Br)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C15H16BrFN2O2/c16-11-5-9(6-12(17)7-11)8-19-4-3-13(20)18-14(15(19)21)10-1-2-10/h5-7,10,14H,1-4,8H2,(H,18,20)
InChIKeyGFRHIFQANWVTKM-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.22
Rot. Bonds3

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

1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 79697963) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID79697963
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2cc(F)cc(Br)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C15H16BrFN2O2/c16-11-5-9(6-12(17)7-11)8-19-4-3-13(20)18-14(15(19)21)10-1-2-10/h5-7,10,14H,1-4,8H2,(H,18,20)
InChIKeyGFRHIFQANWVTKM-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.22
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-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (CID 79697963) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione is O=C1CCN(Cc2cc(F)cc(Br)c2)C(=O)C(C2CC2)N1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is GFRHIFQANWVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c16-11-5-9(6-12(17)7-11)8-19-4-3-13(20)18-14(15(19)21)10-1-2-10/h5-7,10,14H,1-4,8H2,(H,18,20).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 355.21 g/mol, XLogP of 2.22, 3 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-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79697963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).