(6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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

C18H20N8O4 — CID 67317893

IUPAC(6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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
SMILESC[C@H]1CN2c3ncc(-c4nnnn4C)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C18H20N8O4/c1-8-7-26-12(9(2)30-8)18(15(27)20-17(29)21-16(18)28)5-10-4-11(6-19-13(10)26)14-22-23-24-25(14)3/h4,6,8-9,12H,5,7H2,1-3H3,(H2,20,21,27,28,29)/t8-,9+,12-/m0/s1
InChIKeyCKSBZJLJXWMZTC-SBMIAAHKSA-N
MW412.41 g/mol
LogP-0.84
Rot. Bonds1

About (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 67317893) has the molecular formula C18H20N8O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 CID67317893
Molecular FormulaC18H20N8O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name(6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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
SMILESC[C@H]1CN2c3ncc(-c4nnnn4C)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C18H20N8O4/c1-8-7-26-12(9(2)30-8)18(15(27)20-17(29)21-16(18)28)5-10-4-11(6-19-13(10)26)14-22-23-24-25(14)3/h4,6,8-9,12H,5,7H2,1-3H3,(H2,20,21,27,28,29)/t8-,9+,12-/m0/s1
InChIKeyCKSBZJLJXWMZTC-SBMIAAHKSA-N
XLogP-0.84
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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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Related Compounds

(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione
CID 155537536
(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethylspiro[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 67319061
(6'aS,7'S,9'R)-3'-(4-fluorophenyl)-7',9'-dimethylspiro[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 67319229
(6'aS,7'S,9'R)-2'-fluoro-7',9'-dimethyl-3'-(2-pyridin-2-ylethynyl)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 67319579
(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
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[6-(2H-tetrazol-5-yl)-3-pyridinyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 57891485
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-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 58847041
(6'aS,7'S,9'R)-7',9'-dimethyl-3'-(2H-tetrazol-5-yl)spiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,7]naphthyridine]-2,4,6-trione
CID 58847213
(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[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 67317969
(6'aS,7'S,9'R)-7',9'-dimethyl-3'-(5-phenyl-1,2,4-oxadiazol-3-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 67318619
(6'aS,7'S,9'R)-7',9'-dimethyl-3'-pyridin-4-ylspiro[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 67318884
(6'aS,7'S,9'R)-3'-[2-(dimethylamino)pyrimidin-5-yl]-7',9'-dimethylspiro[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 67318983

Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 67317893) is (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 C[C@H]1CN2c3ncc(-c4nnnn4C)cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 CKSBZJLJXWMZTC-SBMIAAHKSA-N. The full InChI is InChI=1S/C18H20N8O4/c1-8-7-26-12(9(2)30-8)18(15(27)20-17(29)21-16(18)28)5-10-4-11(6-19-13(10)26)14-22-23-24-25(14)3/h4,6,8-9,12H,5,7H2,1-3H3,(H2,20,21,27,28,29)/t8-,9+,12-/m0/s1.
What are the key properties of (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 412.41 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R,9'S)-7',9'-dimethyl-3'-(1-methyltetrazol-5-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 67317893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).