7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine

C23H23FN4O3 — CID 52935973

IUPAC7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(N)n54)c3)c2)CCOCC1
InChIInChI=1S/C23H23FN4O3/c1-29-23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21-26-27-22(25)28(20)21/h2-5,10-13H,6-9,14H2,1H3,(H2,25,27)
InChIKeyLCHKFJGXKBWTKY-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.83
Rot. Bonds5

About 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine

7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine (PubChem CID 52935973) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine.

Molecular Properties

Compound Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine
PubChem CID52935973
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(N)n54)c3)c2)CCOCC1
InChIInChI=1S/C23H23FN4O3/c1-29-23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21-26-27-22(25)28(20)21/h2-5,10-13H,6-9,14H2,1H3,(H2,25,27)
InChIKeyLCHKFJGXKBWTKY-UHFFFAOYSA-N
XLogP3.83
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine?
The IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine (CID 52935973) is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine.
What is the SMILES notation for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine?
The canonical SMILES for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine is COC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(N)n54)c3)c2)CCOCC1.
What is the InChIKey of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine?
The InChIKey is LCHKFJGXKBWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-29-23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21-26-27-22(25)28(20)21/h2-5,10-13H,6-9,14H2,1H3,(H2,25,27).
What are the key properties of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine?
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine has a molecular weight of 422.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-amine is sourced from PubChem (CID 52935973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).