(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

C22H21FN4O4 — CID 67319229

IUPAC(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
SMILESC[C@@H]1CN2c3ncc(-c4ccc(F)cc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H21FN4O4/c1-11-10-27-17(12(2)31-11)22(19(28)25-21(30)26-20(22)29)8-14-7-15(9-24-18(14)27)13-3-5-16(23)6-4-13/h3-7,9,11-12,17H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t11-,12+,17-/m1/s1
InChIKeyUPPXGORFMXYAON-BWACUDIHSA-N
MW424.43 g/mol
LogP1.78
Rot. Bonds1

About (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

(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 (PubChem CID 67319229) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67319229
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name(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
SMILESC[C@@H]1CN2c3ncc(-c4ccc(F)cc4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H21FN4O4/c1-11-10-27-17(12(2)31-11)22(19(28)25-21(30)26-20(22)29)8-14-7-15(9-24-18(14)27)13-3-5-16(23)6-4-13/h3-7,9,11-12,17H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t11-,12+,17-/m1/s1
InChIKeyUPPXGORFMXYAON-BWACUDIHSA-N
XLogP1.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2c3ncc(-c4ccc(F)cc4)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)-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?
The InChIKey is UPPXGORFMXYAON-BWACUDIHSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-11-10-27-17(12(2)31-11)22(19(28)25-21(30)26-20(22)29)8-14-7-15(9-24-18(14)27)13-3-5-16(23)6-4-13/h3-7,9,11-12,17H,8,10H2,1-2H3,(H2,25,26,28,29,30)/t11-,12+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.43 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67319229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).