(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C19H17NO4 — CID 832367

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESCOc1ccc([C@@H]2C[C@]23N=C(c2ccccc2)OC3=O)cc1OC
InChIInChI=1S/C19H17NO4/c1-22-15-9-8-13(10-16(15)23-2)14-11-19(14)18(21)24-17(20-19)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyWRGMAJJLNWQULM-LIRRHRJNSA-N
MW323.35 g/mol
LogP2.93
Rot. Bonds4

About (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 832367) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID832367
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESCOc1ccc([C@@H]2C[C@]23N=C(c2ccccc2)OC3=O)cc1OC
InChIInChI=1S/C19H17NO4/c1-22-15-9-8-13(10-16(15)23-2)14-11-19(14)18(21)24-17(20-19)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyWRGMAJJLNWQULM-LIRRHRJNSA-N
XLogP2.93
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one 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

[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
CID 171987194
(2R,3S)-2-(4-methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 832362
2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 101251096
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(2R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 504602
[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
CID 21147161
(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134866742
4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 101438630
2-(3-methoxy-4-phenylphenyl)-1,3-dioxolane
CID 170874319
2,5-bis(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 67581907
(3S)-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 100986544
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 832367) is (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is COc1ccc([C@@H]2C[C@]23N=C(c2ccccc2)OC3=O)cc1OC.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is WRGMAJJLNWQULM-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-15-9-8-13(10-16(15)23-2)14-11-19(14)18(21)24-17(20-19)12-6-4-3-5-7-12/h3-10,14H,11H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 323.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 832367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).