(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

C21H22FN3O2 — CID 170505117

IUPAC(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC(C)CCc1nc2c(o1)CCN(C(=O)c1ccc3cccc(F)c3n1)C2
InChIInChI=1S/C21H22FN3O2/c1-13(2)6-9-19-23-17-12-25(11-10-18(17)27-19)21(26)16-8-7-14-4-3-5-15(22)20(14)24-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyABGBIVWEDPIQCI-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.15
Rot. Bonds4

About (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170505117) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID170505117
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC(C)CCc1nc2c(o1)CCN(C(=O)c1ccc3cccc(F)c3n1)C2
InChIInChI=1S/C21H22FN3O2/c1-13(2)6-9-19-23-17-12-25(11-10-18(17)27-19)21(26)16-8-7-14-4-3-5-15(22)20(14)24-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyABGBIVWEDPIQCI-UHFFFAOYSA-N
XLogP4.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichlorophenyl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169418475
1H-indol-7-yl-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421964
1,6-dimethyl-3-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
CID 170510010
(2-fluoro-5-piperidin-4-ylphenyl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 171906944
(4-hydroxy-3,5-dimethoxyphenyl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170507395
[6-(dimethylamino)-3-pyridinyl]-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170504365
3-methoxy-1-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 169419723
[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 170503288
(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170503579
(2-chloro-6-fluorophenyl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421733
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170509426
3-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridazin-6-one
CID 169411090

Frequently Asked Questions

What is the IUPAC name of (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (CID 170505117) is (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is CC(C)CCc1nc2c(o1)CCN(C(=O)c1ccc3cccc(F)c3n1)C2.
What is the InChIKey of (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is ABGBIVWEDPIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(2)6-9-19-23-17-12-25(11-10-18(17)27-19)21(26)16-8-7-14-4-3-5-15(22)20(14)24-16/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
(8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 367.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoroquinolin-2-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).