2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid

C19H19FN6O4 — CID 121477972

IUPAC2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid
SMILESC=C1N(CC(=O)O)CCN1c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1F
InChIInChI=1S/C19H19FN6O4/c1-11-24(9-15(27)28)4-5-25(11)14-3-2-12(8-13(14)20)26-6-7-30-18-16(19(26)29)17(21)22-10-23-18/h2-3,8,10H,1,4-7,9H2,(H,27,28)(H2,21,22,23)
InChIKeyPOXBEBCPOISEOD-UHFFFAOYSA-N
MW414.40 g/mol
LogP0.91
Rot. Bonds4

About 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid

2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid (PubChem CID 121477972) has the molecular formula C19H19FN6O4 and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid
PubChem CID121477972
Molecular FormulaC19H19FN6O4
Molecular Weight414.40 g/mol
Exact Mass414.15
IUPAC Name2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid
SMILESC=C1N(CC(=O)O)CCN1c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1F
InChIInChI=1S/C19H19FN6O4/c1-11-24(9-15(27)28)4-5-25(11)14-3-2-12(8-13(14)20)26-6-7-30-18-16(19(26)29)17(21)22-10-23-18/h2-3,8,10H,1,4-7,9H2,(H,27,28)(H2,21,22,23)
InChIKeyPOXBEBCPOISEOD-UHFFFAOYSA-N
XLogP0.91
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
CID 59302526
2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane
CID 159488455
2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 141384914
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
CID 121433516
4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane
CID 158344740
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
CID 53472471
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid (CID 121477972) is 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid is C=C1N(CC(=O)O)CCN1c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1F.
What is the InChIKey of 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid?
The InChIKey is POXBEBCPOISEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4/c1-11-24(9-15(27)28)4-5-25(11)14-3-2-12(8-13(14)20)26-6-7-30-18-16(19(26)29)17(21)22-10-23-18/h2-3,8,10H,1,4-7,9H2,(H,27,28)(H2,21,22,23).
What are the key properties of 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid?
2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid has a molecular weight of 414.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 121477972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).