(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C23H23F2N7O4 — CID 87472409

IUPAC(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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(=N\Nc1cnccn1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H23F2N7O4/c1-10-9-32-18-13(7-23(19(32)12(3)36-10)20(33)28-22(35)29-21(23)34)6-14(16(24)17(18)25)11(2)30-31-15-8-26-4-5-27-15/h4-6,8,10,12,19H,7,9H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-11+/t10-,12+,19-/m1/s1
InChIKeyKGYIVDAIZUTTBQ-HHGBMRBUSA-N
MW499.48 g/mol
LogP1.48
Rot. Bonds3

About (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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 87472409) has the molecular formula C23H23F2N7O4 and a molecular weight of 499.48 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID87472409
Molecular FormulaC23H23F2N7O4
Molecular Weight499.48 g/mol
Exact Mass499.18
IUPAC Name(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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(=N\Nc1cnccn1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H23F2N7O4/c1-10-9-32-18-13(7-23(19(32)12(3)36-10)20(33)28-22(35)29-21(23)34)6-14(16(24)17(18)25)11(2)30-31-15-8-26-4-5-27-15/h4-6,8,10,12,19H,7,9H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-11+/t10-,12+,19-/m1/s1
InChIKeyKGYIVDAIZUTTBQ-HHGBMRBUSA-N
XLogP1.48
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 87472409) is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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(=N\Nc1cnccn1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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 KGYIVDAIZUTTBQ-HHGBMRBUSA-N. The full InChI is InChI=1S/C23H23F2N7O4/c1-10-9-32-18-13(7-23(19(32)12(3)36-10)20(33)28-22(35)29-21(23)34)6-14(16(24)17(18)25)11(2)30-31-15-8-26-4-5-27-15/h4-6,8,10,12,19H,7,9H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-11+/t10-,12+,19-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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 499.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyrazin-2-ylamino)carbonimidoyl]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 87472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).