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

C18H21N3O4S — CID 18455539

IUPAC2',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
SMILESCSc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN21
InChIInChI=1S/C18H21N3O4S/c1-9-8-21-13-5-4-12(26-3)6-11(13)7-18(14(21)10(2)25-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24)
InChIKeyDPSXXZVLTNISBJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.30
Rot. Bonds1

About 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

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 (PubChem CID 18455539) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2',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
PubChem CID18455539
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2',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
SMILESCSc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN21
InChIInChI=1S/C18H21N3O4S/c1-9-8-21-13-5-4-12(26-3)6-11(13)7-18(14(21)10(2)25-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24)
InChIKeyDPSXXZVLTNISBJ-UHFFFAOYSA-N
XLogP1.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN21.
What is the InChIKey of 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?
The InChIKey is DPSXXZVLTNISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-9-8-21-13-5-4-12(26-3)6-11(13)7-18(14(21)10(2)25-9)15(22)19-17(24)20-16(18)23/h4-6,9-10,14H,7-8H2,1-3H3,(H2,19,20,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 375.45 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18455539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).