4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C22H27N5O3 — CID 71771030

IUPAC4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C22H27N5O3/c1-14(2)21(28)26-9-7-16(8-10-26)15-3-5-17(6-4-15)27-11-12-30-20-18(22(27)29)19(23)24-13-25-20/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25)
InChIKeyMEGXYERKKPHYEW-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.46
Rot. Bonds3

About 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 71771030) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID71771030
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C22H27N5O3/c1-14(2)21(28)26-9-7-16(8-10-26)15-3-5-17(6-4-15)27-11-12-30-20-18(22(27)29)19(23)24-13-25-20/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25)
InChIKeyMEGXYERKKPHYEW-UHFFFAOYSA-N
XLogP2.46
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
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
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
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-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546649
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-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66548048
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
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
CID 91041190
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-cyclopentyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71770668

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 71771030) is 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is MEGXYERKKPHYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14(2)21(28)26-9-7-16(8-10-26)15-3-5-17(6-4-15)27-11-12-30-20-18(22(27)29)19(23)24-13-25-20/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 409.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71771030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).