3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide

C24H23FN4O3 — CID 164572195

IUPAC3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(C)n2cc(CCO)c3cc(-c4cn[nH]c4F)ccc3c2=O)c1
InChIInChI=1S/C24H23FN4O3/c1-14(15-4-3-5-17(10-15)23(31)26-2)29-13-18(8-9-30)20-11-16(6-7-19(20)24(29)32)21-12-27-28-22(21)25/h3-7,10-14,30H,8-9H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyPXVPFOAOWXLIFI-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.03
Rot. Bonds6

About 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide

3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide (PubChem CID 164572195) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide
PubChem CID164572195
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(C)n2cc(CCO)c3cc(-c4cn[nH]c4F)ccc3c2=O)c1
InChIInChI=1S/C24H23FN4O3/c1-14(15-4-3-5-17(10-15)23(31)26-2)29-13-18(8-9-30)20-11-16(6-7-19(20)24(29)32)21-12-27-28-22(21)25/h3-7,10-14,30H,8-9H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyPXVPFOAOWXLIFI-UHFFFAOYSA-N
XLogP3.03
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide (CID 164572195) is 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(C(C)n2cc(CCO)c3cc(-c4cn[nH]c4F)ccc3c2=O)c1.
What is the InChIKey of 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide?
The InChIKey is PXVPFOAOWXLIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-14(15-4-3-5-17(10-15)23(31)26-2)29-13-18(8-9-30)20-11-16(6-7-19(20)24(29)32)21-12-27-28-22(21)25/h3-7,10-14,30H,8-9H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide?
3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide has a molecular weight of 434.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(5-fluoro-1H-pyrazol-4-yl)-4-(2-hydroxyethyl)-1-oxoisoquinolin-2-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 164572195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).