(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C20H16ClN3O3 — CID 100917439

IUPAC(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N[C@@]2(C[C@H]2[C@H]2CC(c3ccccc3)=NO2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O3/c21-13-6-8-14(9-7-13)24-18(25)20(22-19(24)26)11-15(20)17-10-16(23-27-17)12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,22,26)/t15-,17+,20+/m0/s1
InChIKeyWBWVJLYUCGGWET-XAUMDUMWSA-N
MW381.82 g/mol
LogP3.35
Rot. Bonds3

About (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione

(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 100917439) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID100917439
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N[C@@]2(C[C@H]2[C@H]2CC(c3ccccc3)=NO2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3O3/c21-13-6-8-14(9-7-13)24-18(25)20(22-19(24)26)11-15(20)17-10-16(23-27-17)12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,22,26)/t15-,17+,20+/m0/s1
InChIKeyWBWVJLYUCGGWET-XAUMDUMWSA-N
XLogP3.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-6-(4-chlorophenyl)-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 10667572
(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
CID 10736415
4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione
CID 66085871
6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one
CID 110172586
(3aS,5S,6aS)-3'-phenyl-3-propylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
CID 10805140
[(4R,5R)-2,2-dimethyl-4,5-diphenyl-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]imidazolidin-1-yl]-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99727422
3-(4-chlorophenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;methane
CID 143728934
(5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 13207354
4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139947562
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 100917439) is (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N[C@@]2(C[C@H]2[C@H]2CC(c3ccccc3)=NO2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is WBWVJLYUCGGWET-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-13-6-8-14(9-7-13)24-18(25)20(22-19(24)26)11-15(20)17-10-16(23-27-17)12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,22,26)/t15-,17+,20+/m0/s1.
What are the key properties of (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
(2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 381.82 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-6-(4-chlorophenyl)-2-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 100917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).