2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H23FN2O3 — CID 110628252

IUPAC2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)Cc1nc(-c3ccc(F)cc3)oc1C)CC2
InChIInChI=1S/C23H23FN2O3/c1-14-20-12-19(28-3)9-6-16(20)10-11-26(14)22(27)13-21-15(2)29-23(25-21)17-4-7-18(24)8-5-17/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyLUMGGLWHNBQUCG-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.49
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110628252) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID110628252
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)Cc1nc(-c3ccc(F)cc3)oc1C)CC2
InChIInChI=1S/C23H23FN2O3/c1-14-20-12-19(28-3)9-6-16(20)10-11-26(14)22(27)13-21-15(2)29-23(25-21)17-4-7-18(24)8-5-17/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyLUMGGLWHNBQUCG-UHFFFAOYSA-N
XLogP4.49
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110628252) is 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)C(C)N(C(=O)Cc1nc(-c3ccc(F)cc3)oc1C)CC2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LUMGGLWHNBQUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14-20-12-19(28-3)9-6-16(20)10-11-26(14)22(27)13-21-15(2)29-23(25-21)17-4-7-18(24)8-5-17/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 394.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).