7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one

C28H17F3N4O2 — CID 171099120

IUPAC7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C28H17F3N4O2/c1-16-22-9-6-20(15-19(22)10-13-32-16)26-34-25(35-14-11-17-3-2-12-33-23(17)27(35)36)24(37-26)18-4-7-21(8-5-18)28(29,30)31/h2-15H,1H3
InChIKeyRTDGPCVYPBPTEA-UHFFFAOYSA-N
MW498.46 g/mol
LogP6.58
Rot. Bonds3

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

7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (PubChem CID 171099120) has the molecular formula C28H17F3N4O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
PubChem CID171099120
Molecular FormulaC28H17F3N4O2
Molecular Weight498.46 g/mol
Exact Mass498.13
IUPAC Name7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C28H17F3N4O2/c1-16-22-9-6-20(15-19(22)10-13-32-16)26-34-25(35-14-11-17-3-2-12-33-23(17)27(35)36)24(37-26)18-4-7-21(8-5-18)28(29,30)31/h2-15H,1H3
InChIKeyRTDGPCVYPBPTEA-UHFFFAOYSA-N
XLogP6.58
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The IUPAC name of 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (CID 171099120) is 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.
What is the SMILES notation for 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is Cc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12.
What is the InChIKey of 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The InChIKey is RTDGPCVYPBPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O2/c1-16-22-9-6-20(15-19(22)10-13-32-16)26-34-25(35-14-11-17-3-2-12-33-23(17)27(35)36)24(37-26)18-4-7-21(8-5-18)28(29,30)31/h2-15H,1H3.
What are the key properties of 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one has a molecular weight of 498.46 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 171099120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).