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

C22H25FN4O6S — CID 54706920

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCOC21CCC1
InChIInChI=1S/C22H25FN4O6S/c23-15-5-4-14(16(12-15)27-8-1-2-11-34(27,31)32)13-24-19(29)17-18(28)20(30)26-9-10-33-22(6-3-7-22)21(26)25-17/h4-5,12,28H,1-3,6-11,13H2,(H,24,29)
InChIKeyWSGJMVDKKOKXMD-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.36
Rot. Bonds4

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

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide (PubChem CID 54706920) has the molecular formula C22H25FN4O6S and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide
PubChem CID54706920
Molecular FormulaC22H25FN4O6S
Molecular Weight492.53 g/mol
Exact Mass492.15
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCOC21CCC1
InChIInChI=1S/C22H25FN4O6S/c23-15-5-4-14(16(12-15)27-8-1-2-11-34(27,31)32)13-24-19(29)17-18(28)20(30)26-9-10-33-22(6-3-7-22)21(26)25-17/h4-5,12,28H,1-3,6-11,13H2,(H,24,29)
InChIKeyWSGJMVDKKOKXMD-UHFFFAOYSA-N
XLogP1.36
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(4-fluoro-2-morpholino-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679993
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54680000
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54720514
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748222
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluoro-phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751385
3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679968
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-9,9-diethyl-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679971
N-[(2-acetamido-4-fluoro-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679976
N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679980
N-[[4-fluoro-2-(2-oxo-1-piperidyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679987
N-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679988
N-[(4-fluorophenyl)methyl]-3-hydroxy-1'-methylsulfonyl-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
CID 54681952

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide (CID 54706920) is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide is O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCOC21CCC1.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide?
The InChIKey is WSGJMVDKKOKXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6S/c23-15-5-4-14(16(12-15)27-8-1-2-11-34(27,31)32)13-24-19(29)17-18(28)20(30)26-9-10-33-22(6-3-7-22)21(26)25-17/h4-5,12,28H,1-3,6-11,13H2,(H,24,29).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 1.36, 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)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 54706920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).