3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol

C22H18FNO — CID 164748974

IUPAC3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol
SMILESCC(C)c1cc(F)c2c(-c3cc4ccccc4cc3O)nccc2c1
InChIInChI=1S/C22H18FNO/c1-13(2)17-9-16-7-8-24-22(21(16)19(23)11-17)18-10-14-5-3-4-6-15(14)12-20(18)25/h3-13,25H,1-2H3
InChIKeyBTHSKHHYJQRZOA-UHFFFAOYSA-N
MW331.39 g/mol
LogP6.02
Rot. Bonds2

About 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol

3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol (PubChem CID 164748974) has the molecular formula C22H18FNO and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol
PubChem CID164748974
Molecular FormulaC22H18FNO
Molecular Weight331.39 g/mol
Exact Mass331.14
IUPAC Name3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol
SMILESCC(C)c1cc(F)c2c(-c3cc4ccccc4cc3O)nccc2c1
InChIInChI=1S/C22H18FNO/c1-13(2)17-9-16-7-8-24-22(21(16)19(23)11-17)18-10-14-5-3-4-6-15(14)12-20(18)25/h3-13,25H,1-2H3
InChIKeyBTHSKHHYJQRZOA-UHFFFAOYSA-N
XLogP6.02
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol?
The IUPAC name of 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol (CID 164748974) is 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol is CC(C)c1cc(F)c2c(-c3cc4ccccc4cc3O)nccc2c1.
What is the InChIKey of 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol?
The InChIKey is BTHSKHHYJQRZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO/c1-13(2)17-9-16-7-8-24-22(21(16)19(23)11-17)18-10-14-5-3-4-6-15(14)12-20(18)25/h3-13,25H,1-2H3.
What are the key properties of 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol?
3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol has a molecular weight of 331.39 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-6-propan-2-ylisoquinolin-1-yl)naphthalen-2-ol is sourced from PubChem (CID 164748974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).