N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide

C22H18FN3O3 — CID 164572176

IUPACN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)cc(Cn2ccc3cc(-c4conc4C)ccc3c2=O)c1
InChIInChI=1S/C22H18FN3O3/c1-13-21(12-29-25-13)16-3-4-20-17(9-16)5-6-26(22(20)28)11-15-7-18(23)10-19(8-15)24-14(2)27/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyINODLXFXMFRUFC-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.11
Rot. Bonds4

About N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide

N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide (PubChem CID 164572176) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide
PubChem CID164572176
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC NameN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)cc(Cn2ccc3cc(-c4conc4C)ccc3c2=O)c1
InChIInChI=1S/C22H18FN3O3/c1-13-21(12-29-25-13)16-3-4-20-17(9-16)5-6-26(22(20)28)11-15-7-18(23)10-19(8-15)24-14(2)27/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyINODLXFXMFRUFC-UHFFFAOYSA-N
XLogP4.11
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide (CID 164572176) is N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide is CC(=O)Nc1cc(F)cc(Cn2ccc3cc(-c4conc4C)ccc3c2=O)c1.
What is the InChIKey of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide?
The InChIKey is INODLXFXMFRUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-13-21(12-29-25-13)16-3-4-20-17(9-16)5-6-26(22(20)28)11-15-7-18(23)10-19(8-15)24-14(2)27/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide?
N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide has a molecular weight of 391.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 164572176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).