(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

C17H13BrN2O2 — CID 139050847

IUPAC(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12O[C@H]2c1cccc(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-11-17(15(22-17)12-6-5-7-13(18)10-12)16(21)20(19-11)14-8-3-2-4-9-14/h2-10,15H,1H3/t15-,17-/m0/s1
InChIKeyFTDOSEKEYZLZJU-RDJZCZTQSA-N
MW357.21 g/mol
LogP3.68
Rot. Bonds2

About (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one (PubChem CID 139050847) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one.

Molecular Properties

Compound Name(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
PubChem CID139050847
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12O[C@H]2c1cccc(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-11-17(15(22-17)12-6-5-7-13(18)10-12)16(21)20(19-11)14-8-3-2-4-9-14/h2-10,15H,1H3/t15-,17-/m0/s1
InChIKeyFTDOSEKEYZLZJU-RDJZCZTQSA-N
XLogP3.68
TPSA45.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The IUPAC name of (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one (CID 139050847) is (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one.
What is the SMILES notation for (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The canonical SMILES for (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one is CC1=NN(c2ccccc2)C(=O)[C@]12O[C@H]2c1cccc(Br)c1.
What is the InChIKey of (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
The InChIKey is FTDOSEKEYZLZJU-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-11-17(15(22-17)12-6-5-7-13(18)10-12)16(21)20(19-11)14-8-3-2-4-9-14/h2-10,15H,1H3/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one?
(2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one has a molecular weight of 357.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-bromophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one is sourced from PubChem (CID 139050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).