6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol

C21H21F2N5O — CID 154677003

IUPAC6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(15-6-14-8-21(22,23)19(7-15)27-14)20-11-25-17(10-26-20)16-4-12-2-3-24-9-13(12)5-18(16)29/h2-5,9-11,14-15,19,27,29H,6-8H2,1H3/t14-,15+,19+/m0/s1
InChIKeyCKXKSZYDRGQPNY-QMTMVMCOSA-N
MW397.43 g/mol
LogP3.36
Rot. Bonds3

About 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677003) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677003
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
SMILESCN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(15-6-14-8-21(22,23)19(7-15)27-14)20-11-25-17(10-26-20)16-4-12-2-3-24-9-13(12)5-18(16)29/h2-5,9-11,14-15,19,27,29H,6-8H2,1H3/t14-,15+,19+/m0/s1
InChIKeyCKXKSZYDRGQPNY-QMTMVMCOSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol (CID 154677003) is 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2.
What is the InChIKey of 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is CKXKSZYDRGQPNY-QMTMVMCOSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28(15-6-14-8-21(22,23)19(7-15)27-14)20-11-25-17(10-26-20)16-4-12-2-3-24-9-13(12)5-18(16)29/h2-5,9-11,14-15,19,27,29H,6-8H2,1H3/t14-,15+,19+/m0/s1.
What are the key properties of 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 397.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1S,3R,5R)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).