(2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C26H28FN7O6 — CID 143975108

IUPAC(2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILES[H]/N=C(\c1cnc(N2CCOCC2)cn1)c1cc2c(c(F)c1O)N1C[C@@H](C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C26H28FN7O6/c1-12-11-34-20-14(8-26(22(34)13(2)40-12)23(36)31-25(38)32-24(26)37)7-15(21(35)18(20)27)19(28)16-9-30-17(10-29-16)33-3-5-39-6-4-33/h7,9-10,12-13,22,28,35H,3-6,8,11H2,1-2H3,(H2,31,32,36,37,38)/b28-19-/t12-,13?,22?/m1/s1
InChIKeyVUQUURRPDXRROU-CFWWVYGTSA-N
MW553.55 g/mol
LogP0.46
Rot. Bonds3

About (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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 143975108) has the molecular formula C26H28FN7O6 and a molecular weight of 553.55 g/mol. Its IUPAC name is (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID143975108
Molecular FormulaC26H28FN7O6
Molecular Weight553.55 g/mol
Exact Mass553.21
IUPAC Name(2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILES[H]/N=C(\c1cnc(N2CCOCC2)cn1)c1cc2c(c(F)c1O)N1C[C@@H](C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C26H28FN7O6/c1-12-11-34-20-14(8-26(22(34)13(2)40-12)23(36)31-25(38)32-24(26)37)7-15(21(35)18(20)27)19(28)16-9-30-17(10-29-16)33-3-5-39-6-4-33/h7,9-10,12-13,22,28,35H,3-6,8,11H2,1-2H3,(H2,31,32,36,37,38)/b28-19-/t12-,13?,22?/m1/s1
InChIKeyVUQUURRPDXRROU-CFWWVYGTSA-N
XLogP0.46
TPSA170.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 143975108) is (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is [H]/N=C(\c1cnc(N2CCOCC2)cn1)c1cc2c(c(F)c1O)N1C[C@@H](C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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 VUQUURRPDXRROU-CFWWVYGTSA-N. The full InChI is InChI=1S/C26H28FN7O6/c1-12-11-34-20-14(8-26(22(34)13(2)40-12)23(36)31-25(38)32-24(26)37)7-15(21(35)18(20)27)19(28)16-9-30-17(10-29-16)33-3-5-39-6-4-33/h7,9-10,12-13,22,28,35H,3-6,8,11H2,1-2H3,(H2,31,32,36,37,38)/b28-19-/t12-,13?,22?/m1/s1.
What are the key properties of (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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 553.55 g/mol, XLogP of 0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)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 143975108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).