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

C16H19BrN2O2 — CID 123524507

IUPAC1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(C=C(Br)NO2)CC1
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/h1-5,12,18H,6-11H2
InChIKeyPDPRWCLWNPRQNG-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.75
Rot. Bonds3

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

1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one (PubChem CID 123524507) 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-3-en-8-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one
PubChem CID123524507
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(C=C(Br)NO2)CC1
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/h1-5,12,18H,6-11H2
InChIKeyPDPRWCLWNPRQNG-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-Phenylpropanoyl)piperidin-4-yl]acetamide
CID 45828682
1-(3-Bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
CID 58134956
N-hydroxy-4-[1-(4-phenylbutanoyl)piperidin-4-yl]butanamide
CID 87748028
3-Bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90871222
N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 90931066
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90949097
(3-Bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-phenylmethanone
CID 91407639
N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-N-methyl-3-phenylpropanamide
CID 91442947
N-hydroxy-3-[2-oxo-1-(2-phenylethenyl)piperidin-3-yl]propanamide
CID 174488203
1-(4-Phenylbutanoyl)piperidine-4-carboxamide
CID 17311985
1-[4-(Aminomethyl)-4-hydroxypiperidin-1-yl]-3-phenylpropan-1-one
CID 28273717
2-[1-(4-Phenylbutanoyl)piperidin-4-yl]acetamide
CID 45828659

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one (CID 123524507) is 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC2(C=C(Br)NO2)CC1.
What is the InChIKey of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one?
The InChIKey is PDPRWCLWNPRQNG-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/h1-5,12,18H,6-11H2.
What are the key properties of 1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one?
1-(3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one has a molecular weight of 351.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 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-3-en-8-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 123524507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).