3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C14H15BrCl2N2O — CID 91404172

IUPAC3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClc1ccc(CN2CCC3(C=C(Br)NO3)CC2)cc1Cl
InChIInChI=1S/C14H15BrCl2N2O/c15-13-8-14(20-18-13)3-5-19(6-4-14)9-10-1-2-11(16)12(17)7-10/h1-2,7-8,18H,3-6,9H2
InChIKeyWUBYLSDDGVKUNK-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.10
Rot. Bonds2

About 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 91404172) has the molecular formula C14H15BrCl2N2O and a molecular weight of 378.10 g/mol. Its IUPAC name is 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID91404172
Molecular FormulaC14H15BrCl2N2O
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClc1ccc(CN2CCC3(C=C(Br)NO3)CC2)cc1Cl
InChIInChI=1S/C14H15BrCl2N2O/c15-13-8-14(20-18-13)3-5-19(6-4-14)9-10-1-2-11(16)12(17)7-10/h1-2,7-8,18H,3-6,9H2
InChIKeyWUBYLSDDGVKUNK-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134972
3-Chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90941538
3-Bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90962808
3-Bromo-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91558670
4-(2-Bromoethoxy)-1-[(3,4-dichlorophenyl)methyl]piperidine
CID 82690798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 91404172) is 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is Clc1ccc(CN2CCC3(C=C(Br)NO3)CC2)cc1Cl.
What is the InChIKey of 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is WUBYLSDDGVKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2N2O/c15-13-8-14(20-18-13)3-5-19(6-4-14)9-10-1-2-11(16)12(17)7-10/h1-2,7-8,18H,3-6,9H2.
What are the key properties of 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 378.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 91404172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).