1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one

C16H19BrN2O2 — CID 58134956

IUPAC1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC(Br)=NO2
InChIInChI=1S/C16H19BrN2O2/c17-14-12-16(21-18-14)8-10-19(11-9-16)15(20)7-6-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyPCSVVHFFHHKHAV-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.11
Rot. Bonds3

About 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one

1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one (PubChem CID 58134956) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
PubChem CID58134956
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)CC(Br)=NO2
InChIInChI=1S/C16H19BrN2O2/c17-14-12-16(21-18-14)8-10-19(11-9-16)15(20)7-6-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyPCSVVHFFHHKHAV-UHFFFAOYSA-N
XLogP3.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one (CID 58134956) is 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC2(CC1)CC(Br)=NO2.
What is the InChIKey of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one?
The InChIKey is PCSVVHFFHHKHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-14-12-16(21-18-14)8-10-19(11-9-16)15(20)7-6-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one?
1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one has a molecular weight of 351.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 58134956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).