3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C16H21BrN2O — CID 90871222

IUPAC3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(CCCc3ccccc3)CC2)ON1
InChIInChI=1S/C16H21BrN2O/c17-15-13-16(20-18-15)8-11-19(12-9-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,18H,4,7-12H2
InChIKeyLGZVULBEMIPRJL-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 90871222) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID90871222
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(CCCc3ccccc3)CC2)ON1
InChIInChI=1S/C16H21BrN2O/c17-15-13-16(20-18-15)8-11-19(12-9-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,18H,4,7-12H2
InChIKeyLGZVULBEMIPRJL-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.22
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

3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91283152
3-Bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134902
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134935
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90949097
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91259742
3-Bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91278124
3-Benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91503266
3-(2-Phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91595851
1-(3-Bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-phenylpropan-1-one
CID 123524507

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 90871222) is 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is BrC1=CC2(CCN(CCCc3ccccc3)CC2)ON1.
What is the InChIKey of 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is LGZVULBEMIPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-15-13-16(20-18-15)8-11-19(12-9-16)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,18H,4,7-12H2.
What are the key properties of 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 337.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 90871222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).