N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide

C20H23FN4O6S — CID 54681952

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
SMILESCS(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C20H23FN4O6S/c1-32(29,30)24-8-6-20(7-9-24)19-23-15(16(26)18(28)25(19)10-11-31-20)17(27)22-12-13-2-4-14(21)5-3-13/h2-5,26H,6-12H2,1H3,(H,22,27)
InChIKeyZODINUFNBKBMLM-UHFFFAOYSA-N
MW466.49 g/mol
LogP0.30
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide (PubChem CID 54681952) has the molecular formula C20H23FN4O6S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
PubChem CID54681952
Molecular FormulaC20H23FN4O6S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
SMILESCS(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C20H23FN4O6S/c1-32(29,30)24-8-6-20(7-9-24)19-23-15(16(26)18(28)25(19)10-11-31-20)17(27)22-12-13-2-4-14(21)5-3-13/h2-5,26H,6-12H2,1H3,(H,22,27)
InChIKeyZODINUFNBKBMLM-UHFFFAOYSA-N
XLogP0.30
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide (CID 54681952) is N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide is CS(=O)(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
The InChIKey is ZODINUFNBKBMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O6S/c1-32(29,30)24-8-6-20(7-9-24)19-23-15(16(26)18(28)25(19)10-11-31-20)17(27)22-12-13-2-4-14(21)5-3-13/h2-5,26H,6-12H2,1H3,(H,22,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).