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

C22H20F2N2O3 — CID 172890622

IUPAC[5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCc3c(cccc3-c3ccc(O)c(F)c3F)C2)co1
InChIInChI=1S/C22H20F2N2O3/c1-12(2)21-25-17(11-29-21)22(28)26-9-8-14-13(10-26)4-3-5-15(14)16-6-7-18(27)20(24)19(16)23/h3-7,11-12,27H,8-10H2,1-2H3
InChIKeyGDLAHSYRPIVAJN-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.65
Rot. Bonds3

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

[5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone (PubChem CID 172890622) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
PubChem CID172890622
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCc3c(cccc3-c3ccc(O)c(F)c3F)C2)co1
InChIInChI=1S/C22H20F2N2O3/c1-12(2)21-25-17(11-29-21)22(28)26-9-8-14-13(10-26)4-3-5-15(14)16-6-7-18(27)20(24)19(16)23/h3-7,11-12,27H,8-10H2,1-2H3
InChIKeyGDLAHSYRPIVAJN-UHFFFAOYSA-N
XLogP4.65
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

piperidin-1-yl-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 141385532
3-[2-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042181
3,4-dihydro-1H-isoquinolin-2-yl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110393015
3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
CID 84558081
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 136557671
3,4-dihydro-1H-isoquinolin-2-yl-[6-(propan-2-ylamino)-2-pyridinyl]methanone
CID 84570258
[2-(1-amino-3-methylbutyl)-1,3-oxazol-4-yl]-(4-benzhydrylpiperazin-1-yl)methanone
CID 3682219
[2-(1-amino-2-methylpropyl)-1,3-oxazol-4-yl]-(azepan-1-yl)methanone
CID 3847869
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323469
(6-fluoro-2-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115497823

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone (CID 172890622) is [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCc3c(cccc3-c3ccc(O)c(F)c3F)C2)co1.
What is the InChIKey of [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone?
The InChIKey is GDLAHSYRPIVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-12(2)21-25-17(11-29-21)22(28)26-9-8-14-13(10-26)4-3-5-15(14)16-6-7-18(27)20(24)19(16)23/h3-7,11-12,27H,8-10H2,1-2H3.
What are the key properties of [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone?
[5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone has a molecular weight of 398.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-difluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 172890622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).