1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H18BrFN2O — CID 71683285

IUPAC1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10H2,1H3
InChIKeyQGQSIALIXRVONH-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.64
Rot. Bonds2

About 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71683285) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID71683285
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10H2,1H3
InChIKeyQGQSIALIXRVONH-UHFFFAOYSA-N
XLogP2.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 71683285) is 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QGQSIALIXRVONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10H2,1H3.
What are the key properties of 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 329.21 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71683285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).