4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C21H23N3O2 — CID 8896899

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c1-21(2)20(26)22-17-9-5-6-10-18(17)24(21)19(25)14-23-12-11-15-7-3-4-8-16(15)13-23/h3-10H,11-14H2,1-2H3,(H,22,26)
InChIKeyHIQCGDSIDPICQS-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.81
Rot. Bonds2

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 8896899) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID8896899
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c1-21(2)20(26)22-17-9-5-6-10-18(17)24(21)19(25)14-23-12-11-15-7-3-4-8-16(15)13-23/h3-10H,11-14H2,1-2H3,(H,22,26)
InChIKeyHIQCGDSIDPICQS-UHFFFAOYSA-N
XLogP2.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 8896899) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is HIQCGDSIDPICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2)20(26)22-17-9-5-6-10-18(17)24(21)19(25)14-23-12-11-15-7-3-4-8-16(15)13-23/h3-10H,11-14H2,1-2H3,(H,22,26).
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 349.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 8896899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).