[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate

C19H19N5O5 — CID 121433516

IUPAC[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
SMILESCCCn1c(OC(=O)O)cc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C19H19N5O5/c1-2-5-24-13-4-3-12(8-11(13)9-14(24)29-19(26)27)23-6-7-28-17-15(18(23)25)16(20)21-10-22-17/h3-4,8-10H,2,5-7H2,1H3,(H,26,27)(H2,20,21,22)
InChIKeyOMQQUWIRHNHOQS-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.52
Rot. Bonds4

About [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate

[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate (PubChem CID 121433516) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
PubChem CID121433516
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
SMILESCCCn1c(OC(=O)O)cc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C19H19N5O5/c1-2-5-24-13-4-3-12(8-11(13)9-14(24)29-19(26)27)23-6-7-28-17-15(18(23)25)16(20)21-10-22-17/h3-4,8-10H,2,5-7H2,1H3,(H,26,27)(H2,20,21,22)
InChIKeyOMQQUWIRHNHOQS-UHFFFAOYSA-N
XLogP2.52
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
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-[(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
4-amino-6-(2-phenyl-1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-(2-phenyl-1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4,6-dichloro-N-(2-hydroxyethyl)-N-(2-phenyl-1-propylindol-5-yl)pyrimidine-5-carboxamide;methyl-oxo-sulfanylphosphanium
CID 160827820
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
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-[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-[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
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate?
The IUPAC name of [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate (CID 121433516) is [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate is CCCn1c(OC(=O)O)cc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate?
The InChIKey is OMQQUWIRHNHOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-2-5-24-13-4-3-12(8-11(13)9-14(24)29-19(26)27)23-6-7-28-17-15(18(23)25)16(20)21-10-22-17/h3-4,8-10H,2,5-7H2,1H3,(H,26,27)(H2,20,21,22).
What are the key properties of [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate?
[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate has a molecular weight of 397.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 121433516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).