N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide

C22H25FN4O5 — CID 143149746

IUPACN-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCCC1=O)c(O)c2=O
InChIInChI=1S/C22H25FN4O5/c1-13-20-25-18(19(29)22(31)27(20)9-10-32-13)21(30)24-12-14-6-7-15(23)11-16(14)26-8-4-2-3-5-17(26)28/h6-7,11,13,29H,2-5,8-10,12H2,1H3,(H,24,30)
InChIKeyRCCOTGMVVMYTLP-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.02
Rot. Bonds4

About N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 143149746) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID143149746
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCCC1=O)c(O)c2=O
InChIInChI=1S/C22H25FN4O5/c1-13-20-25-18(19(29)22(31)27(20)9-10-32-13)21(30)24-12-14-6-7-15(23)11-16(14)26-8-4-2-3-5-17(26)28/h6-7,11,13,29H,2-5,8-10,12H2,1H3,(H,24,30)
InChIKeyRCCOTGMVVMYTLP-UHFFFAOYSA-N
XLogP2.02
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide with MolForge

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Related Compounds

N-[[4-fluoro-2-(2-oxoazetidin-1-yl)phenyl]methyl]-3-hydroxy-9-methylidene-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 89390814
N-[[4-fluoro-2-(2-oxoazetidin-1-yl)phenyl]methyl]-6-hydroxy-5-oxo-1-phenyl-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680815
N-[[4-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-hydroxy-9-methylidene-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 89390838
N-[[2-[(2S)-2-ethyl-2-methyl-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 163673842
N-[[2-[(2R)-2-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143149763
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
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 54706922
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-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679975
2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylic acid
CID 90950228
N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-N,9-dimethyl-4-oxo-3-phenylmethoxy-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 71057325
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-8-methyl-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclohexane]-2-carboxamide
CID 58641483

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 143149746) is N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCCC1=O)c(O)c2=O.
What is the InChIKey of N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is RCCOTGMVVMYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-13-20-25-18(19(29)22(31)27(20)9-10-32-13)21(30)24-12-14-6-7-15(23)11-16(14)26-8-4-2-3-5-17(26)28/h6-7,11,13,29H,2-5,8-10,12H2,1H3,(H,24,30).
What are the key properties of N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 143149746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).