(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C24H23N5O4 — CID 58847065

IUPAC(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-n4ncc5ccccc54)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23N5O4/c1-13-12-28-18-8-7-17(29-19-6-4-3-5-15(19)11-25-29)9-16(18)10-24(20(28)14(2)33-13)21(30)26-23(32)27-22(24)31/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,26,27,30,31,32)/t13-,14+,20-/m1/s1
InChIKeySCWSDYLKKYLXOM-LAPQFRIASA-N
MW445.48 g/mol
LogP1.92
Rot. Bonds1

About (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 58847065) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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 Name(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID58847065
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(-n4ncc5ccccc54)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23N5O4/c1-13-12-28-18-8-7-17(29-19-6-4-3-5-15(19)11-25-29)9-16(18)10-24(20(28)14(2)33-13)21(30)26-23(32)27-22(24)31/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,26,27,30,31,32)/t13-,14+,20-/m1/s1
InChIKeySCWSDYLKKYLXOM-LAPQFRIASA-N
XLogP1.92
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 58847065) is (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3ccc(-n4ncc5ccccc54)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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 SCWSDYLKKYLXOM-LAPQFRIASA-N. The full InChI is InChI=1S/C24H23N5O4/c1-13-12-28-18-8-7-17(29-19-6-4-3-5-15(19)11-25-29)9-16(18)10-24(20(28)14(2)33-13)21(30)26-23(32)27-22(24)31/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,26,27,30,31,32)/t13-,14+,20-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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 445.48 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-8'-indazol-1-yl-2',4'-dimethylspiro[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 58847065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).