7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one

C26H17F3N6O3 — CID 171099116

IUPAC7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCOc1nccc2cc(-c3nc(N4CCc5cccnc5C4=O)c(-c4cnc(C(F)(F)F)cn4)o3)ccc12
InChIInChI=1S/C26H17F3N6O3/c1-37-24-17-5-4-16(11-15(17)6-9-31-24)23-34-22(35-10-7-14-3-2-8-30-20(14)25(35)36)21(38-23)18-12-33-19(13-32-18)26(27,28)29/h2-6,8-9,11-13H,7,10H2,1H3
InChIKeyJIEXUTQHVKWQRD-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.97
Rot. Bonds4

About 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one

7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one (PubChem CID 171099116) has the molecular formula C26H17F3N6O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
PubChem CID171099116
Molecular FormulaC26H17F3N6O3
Molecular Weight518.46 g/mol
Exact Mass518.13
IUPAC Name7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCOc1nccc2cc(-c3nc(N4CCc5cccnc5C4=O)c(-c4cnc(C(F)(F)F)cn4)o3)ccc12
InChIInChI=1S/C26H17F3N6O3/c1-37-24-17-5-4-16(11-15(17)6-9-31-24)23-34-22(35-10-7-14-3-2-8-30-20(14)25(35)36)21(38-23)18-12-33-19(13-32-18)26(27,28)29/h2-6,8-9,11-13H,7,10H2,1H3
InChIKeyJIEXUTQHVKWQRD-UHFFFAOYSA-N
XLogP4.97
TPSA107.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The IUPAC name of 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one (CID 171099116) is 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one.
What is the SMILES notation for 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one is COc1nccc2cc(-c3nc(N4CCc5cccnc5C4=O)c(-c4cnc(C(F)(F)F)cn4)o3)ccc12.
What is the InChIKey of 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The InChIKey is JIEXUTQHVKWQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O3/c1-37-24-17-5-4-16(11-15(17)6-9-31-24)23-34-22(35-10-7-14-3-2-8-30-20(14)25(35)36)21(38-23)18-12-33-19(13-32-18)26(27,28)29/h2-6,8-9,11-13H,7,10H2,1H3.
What are the key properties of 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one has a molecular weight of 518.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one is sourced from PubChem (CID 171099116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).