6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol

C21H19FN4O — CID 154677166

IUPAC6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(/C=C2/C[C@@H]3CC[C@@H](N3)[C@H]2F)cn1
InChIInChI=1S/C21H19FN4O/c22-21-13(5-15-1-2-18(21)26-15)6-16-10-25-19(11-24-16)17-7-12-3-4-23-9-14(12)8-20(17)27/h3-4,6-11,15,18,21,26-27H,1-2,5H2/b13-6-/t15-,18+,21-/m0/s1
InChIKeyFWRGQCPABNURDU-KKTVILTPSA-N
MW362.41 g/mol
LogP3.64
Rot. Bonds2

About 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677166) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677166
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESOc1cc2cnccc2cc1-c1cnc(/C=C2/C[C@@H]3CC[C@@H](N3)[C@H]2F)cn1
InChIInChI=1S/C21H19FN4O/c22-21-13(5-15-1-2-18(21)26-15)6-16-10-25-19(11-24-16)17-7-12-3-4-23-9-14(12)8-20(17)27/h3-4,6-11,15,18,21,26-27H,1-2,5H2/b13-6-/t15-,18+,21-/m0/s1
InChIKeyFWRGQCPABNURDU-KKTVILTPSA-N
XLogP3.64
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol (CID 154677166) is 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is Oc1cc2cnccc2cc1-c1cnc(/C=C2/C[C@@H]3CC[C@@H](N3)[C@H]2F)cn1.
What is the InChIKey of 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is FWRGQCPABNURDU-KKTVILTPSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-21-13(5-15-1-2-18(21)26-15)6-16-10-25-19(11-24-16)17-7-12-3-4-23-9-14(12)8-20(17)27/h3-4,6-11,15,18,21,26-27H,1-2,5H2/b13-6-/t15-,18+,21-/m0/s1.
What are the key properties of 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 362.41 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(Z)-[(1R,2S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).