7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol

C21H21F2N5O — CID 166586486

IUPAC7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol
SMILESCN(c1ccc(-c2cc3ncccc3cc2O)nn1)[C@H]1CC2CC(F)(F)C(C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(14-8-13-11-21(22,23)19(9-14)25-13)20-5-4-16(26-27-20)15-10-17-12(7-18(15)29)3-2-6-24-17/h2-7,10,13-14,19,25,29H,8-9,11H2,1H3/t13?,14-,19?/m0/s1
InChIKeyCTGNEMGBCAJZLO-BIWSTMPVSA-N
MW397.43 g/mol
LogP3.36
Rot. Bonds3

About 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol

7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol (PubChem CID 166586486) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol
PubChem CID166586486
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol
SMILESCN(c1ccc(-c2cc3ncccc3cc2O)nn1)[C@H]1CC2CC(F)(F)C(C1)N2
InChIInChI=1S/C21H21F2N5O/c1-28(14-8-13-11-21(22,23)19(9-14)25-13)20-5-4-16(26-27-20)15-10-17-12(7-18(15)29)3-2-6-24-17/h2-7,10,13-14,19,25,29H,8-9,11H2,1H3/t13?,14-,19?/m0/s1
InChIKeyCTGNEMGBCAJZLO-BIWSTMPVSA-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 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol?
The IUPAC name of 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol (CID 166586486) is 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol.
What is the SMILES notation for 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol?
The canonical SMILES for 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol is CN(c1ccc(-c2cc3ncccc3cc2O)nn1)[C@H]1CC2CC(F)(F)C(C1)N2.
What is the InChIKey of 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol?
The InChIKey is CTGNEMGBCAJZLO-BIWSTMPVSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28(14-8-13-11-21(22,23)19(9-14)25-13)20-5-4-16(26-27-20)15-10-17-12(7-18(15)29)3-2-6-24-17/h2-7,10,13-14,19,25,29H,8-9,11H2,1H3/t13?,14-,19?/m0/s1.
What are the key properties of 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol?
7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-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 7-[6-[[(3S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-6-ol is sourced from PubChem (CID 166586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).