10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C21H20N4O3 — CID 20893463

IUPAC10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H20N4O3/c1-2-19-22-24(21(27)17-11-18-16(25(17)19)8-10-28-18)13-20(26)23-9-7-14-5-3-4-6-15(14)12-23/h3-6,8,10-11H,2,7,9,12-13H2,1H3
InChIKeyCUGKHPLQBXITOO-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.39
Rot. Bonds3

About 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 20893463) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID20893463
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H20N4O3/c1-2-19-22-24(21(27)17-11-18-16(25(17)19)8-10-28-18)13-20(26)23-9-7-14-5-3-4-6-15(14)12-23/h3-6,8,10-11H,2,7,9,12-13H2,1H3
InChIKeyCUGKHPLQBXITOO-UHFFFAOYSA-N
XLogP2.39
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Related Compounds

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20886148
[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42790816
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20884375
10-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893610
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 20893856
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 5308755
ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
CID 45106339
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 20893463) is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is CCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12.
What is the InChIKey of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is CUGKHPLQBXITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-19-22-24(21(27)17-11-18-16(25(17)19)8-10-28-18)13-20(26)23-9-7-14-5-3-4-6-15(14)12-23/h3-6,8,10-11H,2,7,9,12-13H2,1H3.
What are the key properties of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 376.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 20893463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).