tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate

C31H29F2NO4 — CID 166773188

IUPACtert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)c1
InChIInChI=1S/C31H29F2NO4/c1-31(2,3)38-30(36)21-7-4-6-20(16-21)29-27-22(8-5-9-25(27)35)26(19-10-11-23(32)24(33)17-19)28(34-29)18-12-14-37-15-13-18/h4-11,16-18,35H,12-15H2,1-3H3
InChIKeyOEZABGVVQHZBCD-UHFFFAOYSA-N
MW517.57 g/mol
LogP7.40
Rot. Bonds4

About tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate

tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate (PubChem CID 166773188) has the molecular formula C31H29F2NO4 and a molecular weight of 517.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate
PubChem CID166773188
Molecular FormulaC31H29F2NO4
Molecular Weight517.57 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)c1
InChIInChI=1S/C31H29F2NO4/c1-31(2,3)38-30(36)21-7-4-6-20(16-21)29-27-22(8-5-9-25(27)35)26(19-10-11-23(32)24(33)17-19)28(34-29)18-12-14-37-15-13-18/h4-11,16-18,35H,12-15H2,1-3H3
InChIKeyOEZABGVVQHZBCD-UHFFFAOYSA-N
XLogP7.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate (CID 166773188) is tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cccc(O)c23)c1.
What is the InChIKey of tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate?
The InChIKey is OEZABGVVQHZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2NO4/c1-31(2,3)38-30(36)21-7-4-6-20(16-21)29-27-22(8-5-9-25(27)35)26(19-10-11-23(32)24(33)17-19)28(34-29)18-12-14-37-15-13-18/h4-11,16-18,35H,12-15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate?
tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate has a molecular weight of 517.57 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]benzoate is sourced from PubChem (CID 166773188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).