(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one

C30H27N3O3 — CID 26917273

IUPAC(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C30H27N3O3/c1-29(2,3)26(34)24-23(19-12-6-4-7-13-19)30(25-22-17-11-10-16-21(22)18-31-33(24)25)28(35)36-27(32-30)20-14-8-5-9-15-20/h4-18,23-25H,1-3H3/t23-,24-,25+,30+/m0/s1
InChIKeyILSFKDYQNWXPHW-ZQIPMTRKSA-N
MW477.56 g/mol
LogP4.90
Rot. Bonds3

About (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one

(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one (PubChem CID 26917273) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one.

Molecular Properties

Compound Name(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
PubChem CID26917273
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
SMILESCC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C30H27N3O3/c1-29(2,3)26(34)24-23(19-12-6-4-7-13-19)30(25-22-17-11-10-16-21(22)18-31-33(24)25)28(35)36-27(32-30)20-14-8-5-9-15-20/h4-18,23-25H,1-3H3/t23-,24-,25+,30+/m0/s1
InChIKeyILSFKDYQNWXPHW-ZQIPMTRKSA-N
XLogP4.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one with MolForge

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Related Compounds

(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
CID 26891645
(2'R,3'R)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 12005698
2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4886384
(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 40818225
(2R,3S,10bS)-3-acetyl-2-phenylspiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 124828765
(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
CID 40969029
(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 6580355
(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one
CID 51450421
3'-acetyl-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4203028
CID 98168550
CID 98168550
CID 98376937
CID 98376937
11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3587362

Frequently Asked Questions

What is the IUPAC name of (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The IUPAC name of (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one (CID 26917273) is (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one.
What is the SMILES notation for (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The canonical SMILES for (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one is CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@H]2c3ccccc3C=NN12.
What is the InChIKey of (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The InChIKey is ILSFKDYQNWXPHW-ZQIPMTRKSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-29(2,3)26(34)24-23(19-12-6-4-7-13-19)30(25-22-17-11-10-16-21(22)18-31-33(24)25)28(35)36-27(32-30)20-14-8-5-9-15-20/h4-18,23-25H,1-3H3/t23-,24-,25+,30+/m0/s1.
What are the key properties of (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one has a molecular weight of 477.56 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one is sourced from PubChem (CID 26917273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).