(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione

C21H17F3N2O5 — CID 51973629

IUPAC(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESCOc1cccc(C2=NO[C@]3(CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)C2)c1OC
InChIInChI=1S/C21H17F3N2O5/c1-29-16-8-4-7-14(18(16)30-2)15-10-20(31-25-15)11-17(27)26(19(20)28)13-6-3-5-12(9-13)21(22,23)24/h3-9H,10-11H2,1-2H3/t20-/m0/s1
InChIKeyJLHCUPHDAHLBAQ-FQEVSTJZSA-N
MW434.37 g/mol
LogP3.55
Rot. Bonds4

About (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione

(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (PubChem CID 51973629) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.

Molecular Properties

Compound Name(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
PubChem CID51973629
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
SMILESCOc1cccc(C2=NO[C@]3(CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)C2)c1OC
InChIInChI=1S/C21H17F3N2O5/c1-29-16-8-4-7-14(18(16)30-2)15-10-20(31-25-15)11-17(27)26(19(20)28)13-6-3-5-12(9-13)21(22,23)24/h3-9H,10-11H2,1-2H3/t20-/m0/s1
InChIKeyJLHCUPHDAHLBAQ-FQEVSTJZSA-N
XLogP3.55
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5S)-7-(4-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 51972919
(5R)-3-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7662146
2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile
CID 4912334
4-(2,3-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294826
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
(5S)-7-(4-methoxyphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7631276
3-(2-methoxyphenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110566783
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4889604
7-(3,5-dichlorophenyl)-3-(4-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 14938698
(7R)-7-(2,3-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51721915
4-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 6496396

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The IUPAC name of (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione (CID 51973629) is (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione.
What is the SMILES notation for (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The canonical SMILES for (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is COc1cccc(C2=NO[C@]3(CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)C2)c1OC.
What is the InChIKey of (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
The InChIKey is JLHCUPHDAHLBAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-29-16-8-4-7-14(18(16)30-2)15-10-20(31-25-15)11-17(27)26(19(20)28)13-6-3-5-12(9-13)21(22,23)24/h3-9H,10-11H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione?
(5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione has a molecular weight of 434.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,3-dimethoxyphenyl)-7-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione is sourced from PubChem (CID 51973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).