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

C23H21N5O6 — CID 58847222

IUPAC(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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(-c4nc(-c5ncco5)co4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H21N5O6/c1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30/h3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31)/t11-,12+,17-/m1/s1
InChIKeyBDTXPGYPIJKHNO-BWACUDIHSA-N
MW463.45 g/mol
LogP1.89
Rot. Bonds2

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 58847222) has the molecular formula C23H21N5O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID58847222
Molecular FormulaC23H21N5O6
Molecular Weight463.45 g/mol
Exact Mass463.15
IUPAC Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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(-c4nc(-c5ncco5)co4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H21N5O6/c1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30/h3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31)/t11-,12+,17-/m1/s1
InChIKeyBDTXPGYPIJKHNO-BWACUDIHSA-N
XLogP1.89
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 58847222) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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(-c4nc(-c5ncco5)co4)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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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 BDTXPGYPIJKHNO-BWACUDIHSA-N. The full InChI is InChI=1S/C23H21N5O6/c1-11-9-28-16-4-3-13(18-25-15(10-33-18)19-24-5-6-32-19)7-14(16)8-23(17(28)12(2)34-11)20(29)26-22(31)27-21(23)30/h3-7,10-12,17H,8-9H2,1-2H3,(H2,26,27,29,30,31)/t11-,12+,17-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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 463.45 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[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 58847222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).