6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one

C27H22FN5O — CID 118139017

IUPAC6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1C1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21
InChIInChI=1S/C27H22FN5O/c28-22-12-19(15-4-5-15)11-17-8-9-33(27(34)24(17)22)23-3-1-2-16-10-18(6-7-20(16)23)25-21-13-31-32-26(21)30-14-29-25/h6-15,23H,1-5H2,(H,29,30,31,32)
InChIKeyXTNZJXHDBXNJAM-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.28
Rot. Bonds3

About 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one (PubChem CID 118139017) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one
PubChem CID118139017
Molecular FormulaC27H22FN5O
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1C1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21
InChIInChI=1S/C27H22FN5O/c28-22-12-19(15-4-5-15)11-17-8-9-33(27(34)24(17)22)23-3-1-2-16-10-18(6-7-20(16)23)25-21-13-31-32-26(21)30-14-29-25/h6-15,23H,1-5H2,(H,29,30,31,32)
InChIKeyXTNZJXHDBXNJAM-UHFFFAOYSA-N
XLogP5.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one (CID 118139017) is 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one is O=c1c2c(F)cc(C3CC3)cc2ccn1C1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one?
The InChIKey is XTNZJXHDBXNJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O/c28-22-12-19(15-4-5-15)11-17-8-9-33(27(34)24(17)22)23-3-1-2-16-10-18(6-7-20(16)23)25-21-13-31-32-26(21)30-14-29-25/h6-15,23H,1-5H2,(H,29,30,31,32).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one has a molecular weight of 451.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one is sourced from PubChem (CID 118139017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).