(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C21H27N3O4 — CID 98365028

IUPAC(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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]1CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C21H27N3O4/c1-12-11-23-15-9-7-6-8-14(15)10-21(16(23)13(2)28-12)17(25)22-19(27)24(18(21)26)20(3,4)5/h6-9,12-13,16H,10-11H2,1-5H3,(H,22,25,27)/t12-,13+,16-,21+/m0/s1
InChIKeyQWXGWEVPJKYEEU-XRHKRYNHSA-N
MW385.46 g/mol
LogP2.09
Rot. Bonds

About (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 98365028) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID98365028
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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]1CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C21H27N3O4/c1-12-11-23-15-9-7-6-8-14(15)10-21(16(23)13(2)28-12)17(25)22-19(27)24(18(21)26)20(3,4)5/h6-9,12-13,16H,10-11H2,1-5H3,(H,22,25,27)/t12-,13+,16-,21+/m0/s1
InChIKeyQWXGWEVPJKYEEU-XRHKRYNHSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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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Related Compounds

(2'R,4'S,4'aS)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7642115
(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11921392
(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7642755
(4aS,5S)-1'-tert-butyl-3-methylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11910459
(2R,4S,4aS,5S)-8-bromo-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228610
(2'S,4'R,4'aR,5R)-2',4'-dimethyl-8'-nitro-1-[(1R)-1-phenylethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98365026
2',4'-dimethyl-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4887861
2',4'-dimethyl-8'-methylsulfanylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 18455539
1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4871089
(2'S,4'S,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 41074559
(2'R,4'R,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98364032
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060

Frequently Asked Questions

What is the IUPAC name of (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 98365028) is (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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]1CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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 QWXGWEVPJKYEEU-XRHKRYNHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12-11-23-15-9-7-6-8-14(15)10-21(16(23)13(2)28-12)17(25)22-19(27)24(18(21)26)20(3,4)5/h6-9,12-13,16H,10-11H2,1-5H3,(H,22,25,27)/t12-,13+,16-,21+/m0/s1.
What are the key properties of (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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 385.46 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4'R,4'aR,5R)-1-tert-butyl-2',4'-dimethylspiro[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 98365028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).