1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one

C21H21N3O4 — CID 17425744

IUPAC1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cn1c(=O)cnc3ccccc31)CC2
InChIInChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(12-15(14)10-19(18)28-2)21(26)13-24-17-6-4-3-5-16(17)22-11-20(24)25/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyLHNZMECIFSAWBY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one (PubChem CID 17425744) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one
PubChem CID17425744
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cn1c(=O)cnc3ccccc31)CC2
InChIInChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(12-15(14)10-19(18)28-2)21(26)13-24-17-6-4-3-5-16(17)22-11-20(24)25/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyLHNZMECIFSAWBY-UHFFFAOYSA-N
XLogP2.00
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one?
The IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one (CID 17425744) is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one?
The canonical SMILES for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one is COc1cc2c(cc1OC)CN(C(=O)Cn1c(=O)cnc3ccccc31)CC2.
What is the InChIKey of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one?
The InChIKey is LHNZMECIFSAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(12-15(14)10-19(18)28-2)21(26)13-24-17-6-4-3-5-16(17)22-11-20(24)25/h3-6,9-11H,7-8,12-13H2,1-2H3.
What are the key properties of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one?
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one is sourced from PubChem (CID 17425744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).