(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

C27H27FN2O5 — CID 92507178

IUPAC(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12
InChIInChI=1S/C27H27FN2O5/c1-25(2,3)22(31)20-19(15-10-12-17(28)13-11-15)27(23(32)34-26(4,5)35-24(27)33)21-18-9-7-6-8-16(18)14-29-30(20)21/h6-14,19-21H,1-5H3/t19-,20-,21-/m1/s1
InChIKeyXFQARDXECZXIJC-NJDAHSKKSA-N
MW478.52 g/mol
LogP4.12
Rot. Bonds2

About (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (PubChem CID 92507178) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.

Molecular Properties

Compound Name(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
PubChem CID92507178
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12
InChIInChI=1S/C27H27FN2O5/c1-25(2,3)22(31)20-19(15-10-12-17(28)13-11-15)27(23(32)34-26(4,5)35-24(27)33)21-18-9-7-6-8-16(18)14-29-30(20)21/h6-14,19-21H,1-5H3/t19-,20-,21-/m1/s1
InChIKeyXFQARDXECZXIJC-NJDAHSKKSA-N
XLogP4.12
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The IUPAC name of (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (CID 92507178) is (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.
What is the SMILES notation for (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The canonical SMILES for (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12.
What is the InChIKey of (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The InChIKey is XFQARDXECZXIJC-NJDAHSKKSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-25(2,3)22(31)20-19(15-10-12-17(28)13-11-15)27(23(32)34-26(4,5)35-24(27)33)21-18-9-7-6-8-16(18)14-29-30(20)21/h6-14,19-21H,1-5H3/t19-,20-,21-/m1/s1.
What are the key properties of (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
(2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione has a molecular weight of 478.52 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'R,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-fluorophenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is sourced from PubChem (CID 92507178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).