2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid

C22H24N4O4 — CID 68582217

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid
SMILESCC(C(=O)O)C1CC=C(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C22H24N4O4/c1-13(22(28)29)14-2-4-15(5-3-14)16-6-8-17(9-7-16)26-10-11-30-20-18(21(26)27)19(23)24-12-25-20/h4,6-9,12-14H,2-3,5,10-11H2,1H3,(H,28,29)(H2,23,24,25)
InChIKeyJUNDGHBYNXGILS-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid (PubChem CID 68582217) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid
PubChem CID68582217
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid
SMILESCC(C(=O)O)C1CC=C(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C22H24N4O4/c1-13(22(28)29)14-2-4-15(5-3-14)16-6-8-17(9-7-16)26-10-11-30-20-18(21(26)27)19(23)24-12-25-20/h4,6-9,12-14H,2-3,5,10-11H2,1H3,(H,28,29)(H2,23,24,25)
InChIKeyJUNDGHBYNXGILS-UHFFFAOYSA-N
XLogP3.00
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid with MolForge

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Related Compounds

4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
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
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
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
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
CID 173098283
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide
CID 67437917
3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
CID 90668347
[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-cyclopentyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71770668
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid (CID 68582217) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid is CC(C(=O)O)C1CC=C(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid?
The InChIKey is JUNDGHBYNXGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(22(28)29)14-2-4-15(5-3-14)16-6-8-17(9-7-16)26-10-11-30-20-18(21(26)27)19(23)24-12-25-20/h4,6-9,12-14H,2-3,5,10-11H2,1H3,(H,28,29)(H2,23,24,25).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 68582217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).