(2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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

C21H18BrF2N5O4 — CID 24983376

IUPAC(2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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]1CN2c3c(cc(-c4cnc(Br)cn4)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18BrF2N5O4/c1-8-7-29-16-10(3-11(14(23)15(16)24)12-5-26-13(22)6-25-12)4-21(17(29)9(2)33-8)18(30)27-20(32)28-19(21)31/h3,5-6,8-9,17H,4,7H2,1-2H3,(H2,27,28,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyXHSMJCDFOZQTSG-KSRUKNBBSA-N
MW522.31 g/mol
LogP2.08
Rot. Bonds1

About (2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 24983376) has the molecular formula C21H18BrF2N5O4 and a molecular weight of 522.31 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 CID24983376
Molecular FormulaC21H18BrF2N5O4
Molecular Weight522.31 g/mol
Exact Mass521.05
IUPAC Name(2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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]1CN2c3c(cc(-c4cnc(Br)cn4)c(F)c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18BrF2N5O4/c1-8-7-29-16-10(3-11(14(23)15(16)24)12-5-26-13(22)6-25-12)4-21(17(29)9(2)33-8)18(30)27-20(32)28-19(21)31/h3,5-6,8-9,17H,4,7H2,1-2H3,(H2,27,28,30,31,32)/t8-,9+,17-/m1/s1
InChIKeyXHSMJCDFOZQTSG-KSRUKNBBSA-N
XLogP2.08
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 52.08
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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 24983376) is (2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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]1CN2c3c(cc(-c4cnc(Br)cn4)c(F)c3F)CC3(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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 XHSMJCDFOZQTSG-KSRUKNBBSA-N. The full InChI is InChI=1S/C21H18BrF2N5O4/c1-8-7-29-16-10(3-11(14(23)15(16)24)12-5-26-13(22)6-25-12)4-21(17(29)9(2)33-8)18(30)27-20(32)28-19(21)31/h3,5-6,8-9,17H,4,7H2,1-2H3,(H2,27,28,30,31,32)/t8-,9+,17-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-8'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 522.31 g/mol, XLogP of 2.08, 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'-(5-bromopyrazin-2-yl)-9',10'-difluoro-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 24983376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).