(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

C18H18N4O4 — CID 58847060

IUPAC(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
SMILESC[C@@H]1CN2c3ccc(C#N)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H18N4O4/c1-9-8-22-13-4-3-11(7-19)5-12(13)6-18(14(22)10(2)26-9)15(23)20-17(25)21-16(18)24/h3-5,9-10,14H,6,8H2,1-2H3,(H2,20,21,23,24,25)/t9-,10+,14-/m1/s1
InChIKeyBRZSMHSJTWEPMK-ISTVAULSSA-N
MW354.37 g/mol
LogP0.45
Rot. Bonds

About (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

(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 (PubChem CID 58847060) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58847060
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(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
SMILESC[C@@H]1CN2c3ccc(C#N)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H18N4O4/c1-9-8-22-13-4-3-11(7-19)5-12(13)6-18(14(22)10(2)26-9)15(23)20-17(25)21-16(18)24/h3-5,9-10,14H,6,8H2,1-2H3,(H2,20,21,23,24,25)/t9-,10+,14-/m1/s1
InChIKeyBRZSMHSJTWEPMK-ISTVAULSSA-N
XLogP0.45
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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',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
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-methylsulfinylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847192
(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
2',4'-dimethyl-8'-pyrazin-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 24983393
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-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 58847222
(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'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 58847249
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847248
(2'S,4'S,4'aS)-4'-methyl-8'-nitro-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847203
(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228580
(2'R,4'S,4'aS)-4'-methyl-8'-nitro-2'-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;methane
CID 160914982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2c3ccc(C#N)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-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile?
The InChIKey is BRZSMHSJTWEPMK-ISTVAULSSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-9-8-22-13-4-3-11(7-19)5-12(13)6-18(14(22)10(2)26-9)15(23)20-17(25)21-16(18)24/h3-5,9-10,14H,6,8H2,1-2H3,(H2,20,21,23,24,25)/t9-,10+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.37 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58847060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).