8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride

C22H24Cl2FN5O — CID 67233725

IUPAC8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
SMILESCc1ccc2nnc(-c3ccc4cccc(O[C@H]5CCNCC[C@@H]5F)c4n3)n2c1.Cl.Cl
InChIInChI=1S/C22H22FN5O.2ClH/c1-14-5-8-20-26-27-22(28(20)13-14)17-7-6-15-3-2-4-19(21(15)25-17)29-18-10-12-24-11-9-16(18)23;;/h2-8,13,16,18,24H,9-12H2,1H3;2*1H/t16-,18-;;/m0../s1
InChIKeyUQQCEDNAXNLPFI-RYNABIAMSA-N
MW464.37 g/mol
LogP4.57
Rot. Bonds3

About 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride

8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride (PubChem CID 67233725) has the molecular formula C22H24Cl2FN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride.

Molecular Properties

Compound Name8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
PubChem CID67233725
Molecular FormulaC22H24Cl2FN5O
Molecular Weight464.37 g/mol
Exact Mass463.13
IUPAC Name8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
SMILESCc1ccc2nnc(-c3ccc4cccc(O[C@H]5CCNCC[C@@H]5F)c4n3)n2c1.Cl.Cl
InChIInChI=1S/C22H22FN5O.2ClH/c1-14-5-8-20-26-27-22(28(20)13-14)17-7-6-15-3-2-4-19(21(15)25-17)29-18-10-12-24-11-9-16(18)23;;/h2-8,13,16,18,24H,9-12H2,1H3;2*1H/t16-,18-;;/m0../s1
InChIKeyUQQCEDNAXNLPFI-RYNABIAMSA-N
XLogP4.57
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 67230102
2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-8-[(3S,4R)-3-fluoropiperidin-4-yl]oxyquinoline;dihydrochloride
CID 67233960
8-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
CID 67233730
tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate
CID 67229604
4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylic acid
CID 67234704
8-(cyclopentylmethoxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 58303665
8-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-2-[7-(oxan-4-yloxy)imidazo[1,2-a]pyridin-3-yl]quinoline;dihydrochloride
CID 66782217
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 89182271
4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxylic acid
CID 67231057
2-[3-[8-[(3S,4S)-3-fluoropiperidin-4-yl]oxyquinolin-2-yl]imidazo[1,2-a]pyridin-7-yl]oxyethanol
CID 59176335
8-[(3-fluoroazetidin-3-yl)methoxy]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride
CID 67233383
(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride
CID 86654360

Frequently Asked Questions

What is the IUPAC name of 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride?
The IUPAC name of 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride (CID 67233725) is 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride.
What is the SMILES notation for 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride?
The canonical SMILES for 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride is Cc1ccc2nnc(-c3ccc4cccc(O[C@H]5CCNCC[C@@H]5F)c4n3)n2c1.Cl.Cl.
What is the InChIKey of 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride?
The InChIKey is UQQCEDNAXNLPFI-RYNABIAMSA-N. The full InChI is InChI=1S/C22H22FN5O.2ClH/c1-14-5-8-20-26-27-22(28(20)13-14)17-7-6-15-3-2-4-19(21(15)25-17)29-18-10-12-24-11-9-16(18)23;;/h2-8,13,16,18,24H,9-12H2,1H3;2*1H/t16-,18-;;/m0../s1.
What are the key properties of 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride?
8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride has a molecular weight of 464.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline;dihydrochloride is sourced from PubChem (CID 67233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).