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

C30H21F3N4O3 — CID 171099099

IUPAC7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCC(O)Cc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C30H21F3N4O3/c1-17(38)15-24-23-9-6-21(16-20(23)10-13-34-24)28-36-27(37-14-11-18-3-2-12-35-25(18)29(37)39)26(40-28)19-4-7-22(8-5-19)30(31,32)33/h2-14,16-17,38H,15H2,1H3
InChIKeyHABKYDCFDRSKMX-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.20
Rot. Bonds5

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

7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (PubChem CID 171099099) has the molecular formula C30H21F3N4O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
PubChem CID171099099
Molecular FormulaC30H21F3N4O3
Molecular Weight542.52 g/mol
Exact Mass542.16
IUPAC Name7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
SMILESCC(O)Cc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C30H21F3N4O3/c1-17(38)15-24-23-9-6-21(16-20(23)10-13-34-24)28-36-27(37-14-11-18-3-2-12-35-25(18)29(37)39)26(40-28)19-4-7-22(8-5-19)30(31,32)33/h2-14,16-17,38H,15H2,1H3
InChIKeyHABKYDCFDRSKMX-UHFFFAOYSA-N
XLogP6.20
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.20
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-hydroxypropyl)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-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one (CID 171099099) is 7-[2-[1-(2-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is CC(O)Cc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12.
What is the InChIKey of 7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
The InChIKey is HABKYDCFDRSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3/c1-17(38)15-24-23-9-6-21(16-20(23)10-13-34-24)28-36-27(37-14-11-18-3-2-12-35-25(18)29(37)39)26(40-28)19-4-7-22(8-5-19)30(31,32)33/h2-14,16-17,38H,15H2,1H3.
What are the key properties of 7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one?
7-[2-[1-(2-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one has a molecular weight of 542.52 g/mol, XLogP of 6.20, 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-hydroxypropyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 171099099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).