8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C14H17BrN2O — CID 91070069

IUPAC8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(Cc3ccccc3)CC2)ON1
InChIInChI=1S/C14H17BrN2O/c15-13-10-14(18-16-13)6-8-17(9-7-14)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2
InChIKeyPKBMXMOQBSGGDC-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.79
Rot. Bonds2

About 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 91070069) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID91070069
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESBrC1=CC2(CCN(Cc3ccccc3)CC2)ON1
InChIInChI=1S/C14H17BrN2O/c15-13-10-14(18-16-13)6-8-17(9-7-14)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2
InChIKeyPKBMXMOQBSGGDC-UHFFFAOYSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.79
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

4-(Aminomethyl)-1-benzylpiperidin-4-ol
CID 10421026
3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91283152
4-(2-Aminoethyl)-1-benzylpiperidin-4-ol
CID 18351405
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 39083032
3-(1-Benzylpiperidin-1-ium-1-yl)oxypropan-1-amine
CID 54309022
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134947
O-(1-benzylpiperidin-4-yl)hydroxylamine
CID 84119781
3-Bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90871222
3-Chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90941538
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90949097
3-Bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90962808
8-Benzyl-6-methyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91205266

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 91070069) is 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is BrC1=CC2(CCN(Cc3ccccc3)CC2)ON1.
What is the InChIKey of 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is PKBMXMOQBSGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-10-14(18-16-13)6-8-17(9-7-14)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2.
What are the key properties of 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 309.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 91070069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).