4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C19H21N5O3 — CID 74763146

IUPAC4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(O)Cn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C19H21N5O3/c1-19(2,26)10-23-6-5-12-9-13(3-4-14(12)23)24-7-8-27-17-15(18(24)25)16(20)21-11-22-17/h3-6,9,11,26H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeySMVRZKQZBQMILK-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.82
Rot. Bonds3

About 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763146) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763146
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(O)Cn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C19H21N5O3/c1-19(2,26)10-23-6-5-12-9-13(3-4-14(12)23)24-7-8-27-17-15(18(24)25)16(20)21-11-22-17/h3-6,9,11,26H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeySMVRZKQZBQMILK-UHFFFAOYSA-N
XLogP1.82
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
[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-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
CID 157451163
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-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290
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-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
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-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 121468274

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763146) is 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)(O)Cn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is SMVRZKQZBQMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-19(2,26)10-23-6-5-12-9-13(3-4-14(12)23)24-7-8-27-17-15(18(24)25)16(20)21-11-22-17/h3-6,9,11,26H,7-8,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 367.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).