N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide

C23H23F2N3O3 — CID 90328826

IUPACN-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)NCC(O)CN1Cc2ccccc2C(F)(F)C1
InChIInChI=1S/C23H23F2N3O3/c24-23(25)15-28(12-17-5-1-2-8-19(17)23)13-18(29)11-27-21(30)14-31-20-9-3-6-16-7-4-10-26-22(16)20/h1-10,18,29H,11-15H2,(H,27,30)
InChIKeyARYGQKJZNVFTCS-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.70
Rot. Bonds7

About N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide

N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide (PubChem CID 90328826) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide.

Molecular Properties

Compound NameN-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide
PubChem CID90328826
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC NameN-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)NCC(O)CN1Cc2ccccc2C(F)(F)C1
InChIInChI=1S/C23H23F2N3O3/c24-23(25)15-28(12-17-5-1-2-8-19(17)23)13-18(29)11-27-21(30)14-31-20-9-3-6-16-7-4-10-26-22(16)20/h1-10,18,29H,11-15H2,(H,27,30)
InChIKeyARYGQKJZNVFTCS-UHFFFAOYSA-N
XLogP2.70
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide?
The IUPAC name of N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide (CID 90328826) is N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide.
What is the SMILES notation for N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide?
The canonical SMILES for N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide is O=C(COc1cccc2cccnc12)NCC(O)CN1Cc2ccccc2C(F)(F)C1.
What is the InChIKey of N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide?
The InChIKey is ARYGQKJZNVFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c24-23(25)15-28(12-17-5-1-2-8-19(17)23)13-18(29)11-27-21(30)14-31-20-9-3-6-16-7-4-10-26-22(16)20/h1-10,18,29H,11-15H2,(H,27,30).
What are the key properties of N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide?
N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide has a molecular weight of 427.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 90328826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).