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

C21H22F3N5O3 — CID 158344740

IUPAC4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane
SMILESC.CCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C20H18F3N5O3.CH4/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18;/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26);1H4
InChIKeyGROZNPIFOALLNV-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.84
Rot. Bonds4

About 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

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 (PubChem CID 158344740) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane
PubChem CID158344740
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane
SMILESC.CCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C20H18F3N5O3.CH4/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18;/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26);1H4
InChIKeyGROZNPIFOALLNV-UHFFFAOYSA-N
XLogP3.84
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 158726837
4-amino-6-[1-propyl-3-(1,1,1-trifluoro-2-methoxypropan-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062831
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
[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-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 121468274
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]pyrazol-1-yl]-2-methylpentanoic acid
CID 121468286
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
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
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
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
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of 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?
The InChIKey is GROZNPIFOALLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.CH4/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-31-18-15(19(28)30)17(24)25-10-26-18;/h3-4,8-10H,2,5-7H2,1H3,(H2,24,25,26);1H4.
What are the key properties of 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?
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 has a molecular weight of 449.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158344740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).