(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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

C24H24F2N6O4 — CID 87472650

IUPAC(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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\Nc1ccccn1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H24F2N6O4/c1-11-10-32-19-14(9-24(20(32)13(3)36-11)21(33)28-23(35)29-22(24)34)8-15(17(25)18(19)26)12(2)30-31-16-6-4-5-7-27-16/h4-8,11,13,20H,9-10H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-12+/t11-,13+,20-/m1/s1
InChIKeyYKAZKBHMMSREBO-RKOYUWBOSA-N
MW498.49 g/mol
LogP2.09
Rot. Bonds3

About (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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-(pyridin-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 87472650) has the molecular formula C24H24F2N6O4 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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-(pyridin-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 CID87472650
Molecular FormulaC24H24F2N6O4
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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\Nc1ccccn1)c1cc2c(c(F)c1F)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H24F2N6O4/c1-11-10-32-19-14(9-24(20(32)13(3)36-11)21(33)28-23(35)29-22(24)34)8-15(17(25)18(19)26)12(2)30-31-16-6-4-5-7-27-16/h4-8,11,13,20H,9-10H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-12+/t11-,13+,20-/m1/s1
InChIKeyYKAZKBHMMSREBO-RKOYUWBOSA-N
XLogP2.09
TPSA125.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(pyridin-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-(pyridin-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 87472650) is (2'R,4'S,4'aS)-9',10'-difluoro-2',4'-dimethyl-8'-[(E)-C-methyl-N-(pyridin-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-(pyridin-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-(pyridin-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\Nc1ccccn1)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-(pyridin-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 YKAZKBHMMSREBO-RKOYUWBOSA-N. The full InChI is InChI=1S/C24H24F2N6O4/c1-11-10-32-19-14(9-24(20(32)13(3)36-11)21(33)28-23(35)29-22(24)34)8-15(17(25)18(19)26)12(2)30-31-16-6-4-5-7-27-16/h4-8,11,13,20H,9-10H2,1-3H3,(H,27,31)(H2,28,29,33,34,35)/b30-12+/t11-,13+,20-/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-(pyridin-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-(pyridin-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 498.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-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 87472650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).