3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C21H22N2O4 — CID 17095935

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-18-8-7-15(11-19(18)26-2)17-12-20(27-22-17)21(24)23-10-9-14-5-3-4-6-16(14)13-23/h3-8,11,20H,9-10,12-13H2,1-2H3
InChIKeyIHZASFXDEOMSGV-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.78
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 17095935) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID17095935
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-18-8-7-15(11-19(18)26-2)17-12-20(27-22-17)21(24)23-10-9-14-5-3-4-6-16(14)13-23/h3-8,11,20H,9-10,12-13H2,1-2H3
InChIKeyIHZASFXDEOMSGV-UHFFFAOYSA-N
XLogP2.78
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 17095935) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1ccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1OC.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is IHZASFXDEOMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-18-8-7-15(11-19(18)26-2)17-12-20(27-22-17)21(24)23-10-9-14-5-3-4-6-16(14)13-23/h3-8,11,20H,9-10,12-13H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 366.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 17095935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).