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

C21H20N4O3 — CID 3245936

IUPAC10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H20N4O3/c1-13(20(26)23-9-7-15-5-3-4-6-16(15)12-23)25-21(27)18-11-19-17(8-10-28-19)24(18)14(2)22-25/h3-6,8,10-11,13H,7,9,12H2,1-2H3
InChIKeyAGWZQXYTEAGKGM-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.70
Rot. Bonds2

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

10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 3245936) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID3245936
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H20N4O3/c1-13(20(26)23-9-7-15-5-3-4-6-16(15)12-23)25-21(27)18-11-19-17(8-10-28-19)24(18)14(2)22-25/h3-6,8,10-11,13H,7,9,12H2,1-2H3
InChIKeyAGWZQXYTEAGKGM-UHFFFAOYSA-N
XLogP2.70
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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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Frequently Asked Questions

What is the IUPAC name of 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 3245936) is 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is Cc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12.
What is the InChIKey of 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is AGWZQXYTEAGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13(20(26)23-9-7-15-5-3-4-6-16(15)12-23)25-21(27)18-11-19-17(8-10-28-19)24(18)14(2)22-25/h3-6,8,10-11,13H,7,9,12H2,1-2H3.
What are the key properties of 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-12-methyl-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 3245936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).