[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate

C22H25FN4O7 — CID 54717442

IUPAC[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1OC(=O)N1CCOCC1)c(O)c2=O
InChIInChI=1S/C22H25FN4O7/c1-22(2)20-25-16(17(28)19(30)27(20)7-10-33-22)18(29)24-12-13-3-4-14(23)11-15(13)34-21(31)26-5-8-32-9-6-26/h3-4,11,28H,5-10,12H2,1-2H3,(H,24,29)
InChIKeyCKYZFYPYRFTNSB-UHFFFAOYSA-N
MW476.46 g/mol
LogP1.11
Rot. Bonds4

About [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate

[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate (PubChem CID 54717442) has the molecular formula C22H25FN4O7 and a molecular weight of 476.46 g/mol. Its IUPAC name is [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate
PubChem CID54717442
Molecular FormulaC22H25FN4O7
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1OC(=O)N1CCOCC1)c(O)c2=O
InChIInChI=1S/C22H25FN4O7/c1-22(2)20-25-16(17(28)19(30)27(20)7-10-33-22)18(29)24-12-13-3-4-14(23)11-15(13)34-21(31)26-5-8-32-9-6-26/h3-4,11,28H,5-10,12H2,1-2H3,(H,24,29)
InChIKeyCKYZFYPYRFTNSB-UHFFFAOYSA-N
XLogP1.11
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate (CID 54717442) is [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1OC(=O)N1CCOCC1)c(O)c2=O.
What is the InChIKey of [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate?
The InChIKey is CKYZFYPYRFTNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O7/c1-22(2)20-25-16(17(28)19(30)27(20)7-10-33-22)18(29)24-12-13-3-4-14(23)11-15(13)34-21(31)26-5-8-32-9-6-26/h3-4,11,28H,5-10,12H2,1-2H3,(H,24,29).
What are the key properties of [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate?
[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 54717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).