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

C29H19F3N4O3 — CID 171098818

IUPAC7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESO=c1c2ncccc2ccn1-c1nc(-c2ccc3c(CCO)nccc3c2)oc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H19F3N4O3/c30-29(31,32)21-6-3-18(4-7-21)25-26(36-14-10-17-2-1-12-34-24(17)28(36)38)35-27(39-25)20-5-8-22-19(16-20)9-13-33-23(22)11-15-37/h1-10,12-14,16,37H,11,15H2
InChIKeyYRJGOEMPFXCCJV-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.81
Rot. Bonds5

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

7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (PubChem CID 171098818) has the molecular formula C29H19F3N4O3 and a molecular weight of 528.49 g/mol. Its IUPAC name is 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
PubChem CID171098818
Molecular FormulaC29H19F3N4O3
Molecular Weight528.49 g/mol
Exact Mass528.14
IUPAC Name7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESO=c1c2ncccc2ccn1-c1nc(-c2ccc3c(CCO)nccc3c2)oc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H19F3N4O3/c30-29(31,32)21-6-3-18(4-7-21)25-26(36-14-10-17-2-1-12-34-24(17)28(36)38)35-27(39-25)20-5-8-22-19(16-20)9-13-33-23(22)11-15-37/h1-10,12-14,16,37H,11,15H2
InChIKeyYRJGOEMPFXCCJV-UHFFFAOYSA-N
XLogP5.81
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The IUPAC name of 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (CID 171098818) is 7-[2-[1-(2-hydroxyethyl)isoquinolin-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-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The canonical SMILES for 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is O=c1c2ncccc2ccn1-c1nc(-c2ccc3c(CCO)nccc3c2)oc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The InChIKey is YRJGOEMPFXCCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O3/c30-29(31,32)21-6-3-18(4-7-21)25-26(36-14-10-17-2-1-12-34-24(17)28(36)38)35-27(39-25)20-5-8-22-19(16-20)9-13-33-23(22)11-15-37/h1-10,12-14,16,37H,11,15H2.
What are the key properties of 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one has a molecular weight of 528.49 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 171098818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).