(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

C17H18N8O4 — CID 58847213

IUPAC(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
SMILESC[C@@H]1CN2c3cnc(-c4nn[nH]n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C17H18N8O4/c1-7-6-25-11-5-18-10(13-21-23-24-22-13)3-9(11)4-17(12(25)8(2)29-7)14(26)19-16(28)20-15(17)27/h3,5,7-8,12H,4,6H2,1-2H3,(H,21,22,23,24)(H2,19,20,26,27,28)/t7-,8+,12-/m1/s1
InChIKeyQBVZSMPIGNVVCM-RGNHYFCHSA-N
MW398.38 g/mol
LogP-0.85
Rot. Bonds1

About (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

(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 (PubChem CID 58847213) has the molecular formula C17H18N8O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58847213
Molecular FormulaC17H18N8O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(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
SMILESC[C@@H]1CN2c3cnc(-c4nn[nH]n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C17H18N8O4/c1-7-6-25-11-5-18-10(13-21-23-24-22-13)3-9(11)4-17(12(25)8(2)29-7)14(26)19-16(28)20-15(17)27/h3,5,7-8,12H,4,6H2,1-2H3,(H,21,22,23,24)(H2,19,20,26,27,28)/t7-,8+,12-/m1/s1
InChIKeyQBVZSMPIGNVVCM-RGNHYFCHSA-N
XLogP-0.85
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2c3cnc(-c4nn[nH]n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is QBVZSMPIGNVVCM-RGNHYFCHSA-N. The full InChI is InChI=1S/C17H18N8O4/c1-7-6-25-11-5-18-10(13-21-23-24-22-13)3-9(11)4-17(12(25)8(2)29-7)14(26)19-16(28)20-15(17)27/h3,5,7-8,12H,4,6H2,1-2H3,(H,21,22,23,24)(H2,19,20,26,27,28)/t7-,8+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.38 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58847213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).