N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide

C21H25FN2O3 — CID 173213994

IUPACN-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)c1nccc2ccccc12)C(C)C)C(=O)CF
InChIInChI=1S/C21H25FN2O3/c1-4-17(19(26)12-22)24-21(27)16(13(2)3)11-18(25)20-15-8-6-5-7-14(15)9-10-23-20/h5-10,13,16-17H,4,11-12H2,1-3H3,(H,24,27)
InChIKeyAIJARWRLBRUWNC-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.51
Rot. Bonds9

About N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide

N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide (PubChem CID 173213994) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide
PubChem CID173213994
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC NameN-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)c1nccc2ccccc12)C(C)C)C(=O)CF
InChIInChI=1S/C21H25FN2O3/c1-4-17(19(26)12-22)24-21(27)16(13(2)3)11-18(25)20-15-8-6-5-7-14(15)9-10-23-20/h5-10,13,16-17H,4,11-12H2,1-3H3,(H,24,27)
InChIKeyAIJARWRLBRUWNC-UHFFFAOYSA-N
XLogP3.51
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide?
The IUPAC name of N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide (CID 173213994) is N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide.
What is the SMILES notation for N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide?
The canonical SMILES for N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide is CCC(NC(=O)C(CC(=O)c1nccc2ccccc12)C(C)C)C(=O)CF.
What is the InChIKey of N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide?
The InChIKey is AIJARWRLBRUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-4-17(19(26)12-22)24-21(27)16(13(2)3)11-18(25)20-15-8-6-5-7-14(15)9-10-23-20/h5-10,13,16-17H,4,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide?
N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 372.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 173213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).