ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C21H22N4O5 — CID 118299480

IUPACethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C3CCOc4ncnc(N)c4C3=O)ccc2C1=O
InChIInChI=1S/C21H22N4O5/c1-2-29-16(26)10-25-7-5-13-9-12(3-4-15(13)21(25)28)14-6-8-30-20-17(18(14)27)19(22)23-11-24-20/h3-4,9,11,14H,2,5-8,10H2,1H3,(H2,22,23,24)
InChIKeyBVOBGFZIIYKKRP-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 118299480) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID118299480
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C3CCOc4ncnc(N)c4C3=O)ccc2C1=O
InChIInChI=1S/C21H22N4O5/c1-2-29-16(26)10-25-7-5-13-9-12(3-4-15(13)21(25)28)14-6-8-30-20-17(18(14)27)19(22)23-11-24-20/h3-4,9,11,14H,2,5-8,10H2,1H3,(H2,22,23,24)
InChIKeyBVOBGFZIIYKKRP-UHFFFAOYSA-N
XLogP1.37
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

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Related Compounds

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
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
CID 121446996
ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 57116298
ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256088
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
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
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 118299480) is ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(C3CCOc4ncnc(N)c4C3=O)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is BVOBGFZIIYKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-29-16(26)10-25-7-5-13-9-12(3-4-15(13)21(25)28)14-6-8-30-20-17(18(14)27)19(22)23-11-24-20/h3-4,9,11,14H,2,5-8,10H2,1H3,(H2,22,23,24).
What are the key properties of ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 410.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 118299480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).