4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane

C20H25N5O2 — CID 160997517

IUPAC4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
SMILESCC.CCCn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C18H19N5O2.C2H6/c1-2-6-22-7-5-12-10-13(3-4-14(12)22)23-8-9-25-17-15(18(23)24)16(19)20-11-21-17;1-2/h3-5,7,10-11H,2,6,8-9H2,1H3,(H2,19,20,21);1-2H3
InChIKeyTVLDHIMLJMWARQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.49
Rot. Bonds3

About 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane

4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane (PubChem CID 160997517) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane.

Molecular Properties

Compound Name4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
PubChem CID160997517
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
SMILESCC.CCCn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C18H19N5O2.C2H6/c1-2-6-22-7-5-12-10-13(3-4-14(12)22)23-8-9-25-17-15(18(23)24)16(19)20-11-21-17;1-2/h3-5,7,10-11H,2,6,8-9H2,1H3,(H2,19,20,21);1-2H3
InChIKeyTVLDHIMLJMWARQ-UHFFFAOYSA-N
XLogP3.49
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
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
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
11-(1-propylpyrrolo[3,2-b]pyridin-5-yl)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
CID 121441064
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?
The IUPAC name of 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane (CID 160997517) is 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane.
What is the SMILES notation for 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?
The canonical SMILES for 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane is CC.CCCn1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?
The InChIKey is TVLDHIMLJMWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C2H6/c1-2-6-22-7-5-12-10-13(3-4-14(12)22)23-8-9-25-17-15(18(23)24)16(19)20-11-21-17;1-2/h3-5,7,10-11H,2,6,8-9H2,1H3,(H2,19,20,21);1-2H3.
What are the key properties of 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane has a molecular weight of 367.45 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane is sourced from PubChem (CID 160997517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).