N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C21H25FN4O6S — CID 54679980

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc(F)c1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C21H25FN4O6S/c1-21(2)20-24-15(17(27)19(29)25(20)9-10-32-21)18(28)23-12-13-6-5-7-14(22)16(13)26-8-3-4-11-33(26,30)31/h5-7,27H,3-4,8-12H2,1-2H3,(H,23,28)
InChIKeyGXCAYYQLXOLZKS-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.21
Rot. Bonds4

About N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54679980) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54679980
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc(F)c1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C21H25FN4O6S/c1-21(2)20-24-15(17(27)19(29)25(20)9-10-32-21)18(28)23-12-13-6-5-7-14(22)16(13)26-8-3-4-11-33(26,30)31/h5-7,27H,3-4,8-12H2,1-2H3,(H,23,28)
InChIKeyGXCAYYQLXOLZKS-UHFFFAOYSA-N
XLogP1.21
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54679980) is N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1cccc(F)c1N1CCCCS1(=O)=O)c(O)c2=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is GXCAYYQLXOLZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-21(2)20-24-15(17(27)19(29)25(20)9-10-32-21)18(28)23-12-13-6-5-7-14(22)16(13)26-8-3-4-11-33(26,30)31/h5-7,27H,3-4,8-12H2,1-2H3,(H,23,28).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54679980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).