(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C19H19FN6O4S — CID 67320321

IUPAC(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESCc1nnc(-c2cc3c(nc2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C3)C(=O)NC(=O)NC2=O)s1
InChIInChI=1S/C19H19FN6O4S/c1-7-6-26-12(8(2)30-7)19(16(27)22-18(29)23-17(19)28)5-10-4-11(13(20)21-14(10)26)15-25-24-9(3)31-15/h4,7-8,12H,5-6H2,1-3H3,(H2,22,23,27,28,29)/t7-,8+,12-/m1/s1
InChIKeyRVSOCJNERNRHEC-RGNHYFCHSA-N
MW446.46 g/mol
LogP0.94
Rot. Bonds1

About (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 67320321) has the molecular formula C19H19FN6O4S and a molecular weight of 446.46 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID67320321
Molecular FormulaC19H19FN6O4S
Molecular Weight446.46 g/mol
Exact Mass446.12
IUPAC Name(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESCc1nnc(-c2cc3c(nc2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C3)C(=O)NC(=O)NC2=O)s1
InChIInChI=1S/C19H19FN6O4S/c1-7-6-26-12(8(2)30-7)19(16(27)22-18(29)23-17(19)28)5-10-4-11(13(20)21-14(10)26)15-25-24-9(3)31-15/h4,7-8,12H,5-6H2,1-3H3,(H2,22,23,27,28,29)/t7-,8+,12-/m1/s1
InChIKeyRVSOCJNERNRHEC-RGNHYFCHSA-N
XLogP0.94
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (CID 67320321) is (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is Cc1nnc(-c2cc3c(nc2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C3)C(=O)NC(=O)NC2=O)s1.
What is the InChIKey of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is RVSOCJNERNRHEC-RGNHYFCHSA-N. The full InChI is InChI=1S/C19H19FN6O4S/c1-7-6-26-12(8(2)30-7)19(16(27)22-18(29)23-17(19)28)5-10-4-11(13(20)21-14(10)26)15-25-24-9(3)31-15/h4,7-8,12H,5-6H2,1-3H3,(H2,22,23,27,28,29)/t7-,8+,12-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 446.46 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(5-methyl-1,3,4-thiadiazol-2-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 67320321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).