(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C20H23N5O5 — CID 68709088

IUPAC(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(C4(C)N=CNO4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H23N5O5/c1-10-8-25-14-5-4-13(19(3)21-9-22-30-19)6-12(14)7-20(15(25)11(2)29-10)16(26)23-18(28)24-17(20)27/h4-6,9-11,15H,7-8H2,1-3H3,(H,21,22)(H2,23,24,26,27,28)/t10-,11+,15-,19?/m1/s1
InChIKeyCZZFHKICLJFPCS-JSEIYSALSA-N
MW413.43 g/mol
LogP0.31
Rot. Bonds1

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 68709088) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID68709088
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(C4(C)N=CNO4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C20H23N5O5/c1-10-8-25-14-5-4-13(19(3)21-9-22-30-19)6-12(14)7-20(15(25)11(2)29-10)16(26)23-18(28)24-17(20)27/h4-6,9-11,15H,7-8H2,1-3H3,(H,21,22)(H2,23,24,26,27,28)/t10-,11+,15-,19?/m1/s1
InChIKeyCZZFHKICLJFPCS-JSEIYSALSA-N
XLogP0.31
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 68709088) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3ccc(C4(C)N=CNO4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is CZZFHKICLJFPCS-JSEIYSALSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-10-8-25-14-5-4-13(19(3)21-9-22-30-19)6-12(14)7-20(15(25)11(2)29-10)16(26)23-18(28)24-17(20)27/h4-6,9-11,15H,7-8H2,1-3H3,(H,21,22)(H2,23,24,26,27,28)/t10-,11+,15-,19?/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 413.43 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 68709088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).