8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane

C14H18BrFN2O — CID 58245211

IUPAC8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane
SMILESFc1cc(Br)ccc1CN1CCC2(CC1)NCCO2
InChIInChI=1S/C14H18BrFN2O/c15-12-2-1-11(13(16)9-12)10-18-6-3-14(4-7-18)17-5-8-19-14/h1-2,9,17H,3-8,10H2
InChIKeyLKJHZYZRBWALPL-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.50
Rot. Bonds2

About 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane

8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 58245211) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID58245211
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane
SMILESFc1cc(Br)ccc1CN1CCC2(CC1)NCCO2
InChIInChI=1S/C14H18BrFN2O/c15-12-2-1-11(13(16)9-12)10-18-6-3-14(4-7-18)17-5-8-19-14/h1-2,9,17H,3-8,10H2
InChIKeyLKJHZYZRBWALPL-UHFFFAOYSA-N
XLogP2.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane (CID 58245211) is 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane is Fc1cc(Br)ccc1CN1CCC2(CC1)NCCO2.
What is the InChIKey of 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is LKJHZYZRBWALPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-12-2-1-11(13(16)9-12)10-18-6-3-14(4-7-18)17-5-8-19-14/h1-2,9,17H,3-8,10H2.
What are the key properties of 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane?
8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 329.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromo-2-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 58245211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).