N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

C20H25FN3O7P — CID 58877879

IUPACN-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESCOP(=O)(OC)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C
InChIInChI=1S/C20H25FN3O7P/c1-20(2)11-31-8-7-24-18(27)16(25)15(23-19(20)24)17(26)22-10-12-5-6-13(21)9-14(12)32(28,29-3)30-4/h5-6,9,25H,7-8,10-11H2,1-4H3,(H,22,26)
InChIKeyVILSTKSOKZNOBK-UHFFFAOYSA-N
MW469.41 g/mol
LogP1.44
Rot. Bonds6

About N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (PubChem CID 58877879) has the molecular formula C20H25FN3O7P and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
PubChem CID58877879
Molecular FormulaC20H25FN3O7P
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC NameN-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESCOP(=O)(OC)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C
InChIInChI=1S/C20H25FN3O7P/c1-20(2)11-31-8-7-24-18(27)16(25)15(23-19(20)24)17(26)22-10-12-5-6-13(21)9-14(12)32(28,29-3)30-4/h5-6,9,25H,7-8,10-11H2,1-4H3,(H,22,26)
InChIKeyVILSTKSOKZNOBK-UHFFFAOYSA-N
XLogP1.44
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide with MolForge

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Related Compounds

[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
CID 69206755
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclopentane]-2-carboxamide
CID 54705116
methyl 2-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]-5-methyl-1H-1,2,4-triazole-5-carboxylate
CID 143149757
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
N-[[2-[2-(dimethylamino)-2-oxoethoxy]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717441
N-[[4-fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 54705118
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 54705125
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 54706509
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910
N-[[2-[2-(4-acetylpiperazin-1-yl)ethyl]-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 143465873
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
CID 54680885

Frequently Asked Questions

What is the IUPAC name of N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The IUPAC name of N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (CID 58877879) is N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The canonical SMILES for N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is COP(=O)(OC)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C.
What is the InChIKey of N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The InChIKey is VILSTKSOKZNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN3O7P/c1-20(2)11-31-8-7-24-18(27)16(25)15(23-19(20)24)17(26)22-10-12-5-6-13(21)9-14(12)32(28,29-3)30-4/h5-6,9,25H,7-8,10-11H2,1-4H3,(H,22,26).
What are the key properties of N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-dimethoxyphosphoryl-4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 58877879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).