(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

C18H21N3O5S — CID 58847192

IUPAC(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
SMILESC[C@@H]1CN2c3ccc(S(C)=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-9-8-21-13-5-4-12(27(3)25)6-11(13)7-18(14(21)10(2)26-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24)/t9-,10+,14-,27?/m1/s1
InChIKeyMHUOIPHVXSJKLY-NQJKKYBHSA-N
MW391.45 g/mol
LogP0.31
Rot. Bonds1

About (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

(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 (PubChem CID 58847192) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58847192
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(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
SMILESC[C@@H]1CN2c3ccc(S(C)=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C18H21N3O5S/c1-9-8-21-13-5-4-12(27(3)25)6-11(13)7-18(14(21)10(2)26-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24)/t9-,10+,14-,27?/m1/s1
InChIKeyMHUOIPHVXSJKLY-NQJKKYBHSA-N
XLogP0.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.31
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-8'-methylsulfinylspiro[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'-methylsulfinylspiro[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'-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2c3ccc(S(C)=O)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'-methylsulfinylspiro[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 MHUOIPHVXSJKLY-NQJKKYBHSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-9-8-21-13-5-4-12(27(3)25)6-11(13)7-18(14(21)10(2)26-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24)/t9-,10+,14-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.45 g/mol, XLogP of 0.31, 1 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-8'-methylsulfinylspiro[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 58847192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).