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

C15H18BrFN2O2 — CID 64883908

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-9(2)14-15(21)19(6-5-13(20)18-14)8-10-3-4-11(16)7-12(10)17/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,18,20)
InChIKeyNYVFYSXEFYXMIY-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.46
Rot. Bonds3

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

1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64883908) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64883908
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-9(2)14-15(21)19(6-5-13(20)18-14)8-10-3-4-11(16)7-12(10)17/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,18,20)
InChIKeyNYVFYSXEFYXMIY-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64883908) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is NYVFYSXEFYXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-9(2)14-15(21)19(6-5-13(20)18-14)8-10-3-4-11(16)7-12(10)17/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,18,20).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).