N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide

C20H21FN6O4 — CID 54679983

IUPACN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESCC1(C)OCCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O
InChIInChI=1S/C20H21FN6O4/c1-20(2)19-25-15(16(28)18(30)26(19)6-3-7-31-20)17(29)23-9-12-4-5-13(21)8-14(12)27-11-22-10-24-27/h4-5,8,10-11,28H,3,6-7,9H2,1-2H3,(H,23,29)
InChIKeyCEXBXIDLUKOAFK-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.25
Rot. Bonds4

About N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide (PubChem CID 54679983) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
PubChem CID54679983
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESCC1(C)OCCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O
InChIInChI=1S/C20H21FN6O4/c1-20(2)19-25-15(16(28)18(30)26(19)6-3-7-31-20)17(29)23-9-12-4-5-13(21)8-14(12)27-11-22-10-24-27/h4-5,8,10-11,28H,3,6-7,9H2,1-2H3,(H,23,29)
InChIKeyCEXBXIDLUKOAFK-UHFFFAOYSA-N
XLogP1.25
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide with MolForge

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Related Compounds

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751378
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751389
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751390
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 59389602
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
CID 54677665
9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679972
N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679975
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679982
N-[[4-fluoro-2-[3-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679989
N-[[4-fluoro-2-[3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679990
N-[[4-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679991
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679994

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide (CID 54679983) is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide is CC1(C)OCCCn2c1nc(C(=O)NCc1ccc(F)cc1-n1cncn1)c(O)c2=O.
What is the InChIKey of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The InChIKey is CEXBXIDLUKOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-20(2)19-25-15(16(28)18(30)26(19)6-3-7-31-20)17(29)23-9-12-4-5-13(21)8-14(12)27-11-22-10-24-27/h4-5,8,10-11,28H,3,6-7,9H2,1-2H3,(H,23,29).
What are the key properties of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 54679983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).