2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol

C25H28FN5O3 — CID 58303661

IUPAC2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol
SMILESCOC1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1
InChIInChI=1S/C25H28FN5O3/c1-33-25(8-4-10-30(12-9-25)13-14-32)17-34-21-16-19(26)15-18-6-7-20(27-23(18)21)24-29-28-22-5-2-3-11-31(22)24/h2-3,5-7,11,15-16,32H,4,8-10,12-14,17H2,1H3
InChIKeyRICVCTVAFYHJNC-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol

2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol (PubChem CID 58303661) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol
PubChem CID58303661
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol
SMILESCOC1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1
InChIInChI=1S/C25H28FN5O3/c1-33-25(8-4-10-30(12-9-25)13-14-32)17-34-21-16-19(26)15-18-6-7-20(27-23(18)21)24-29-28-22-5-2-3-11-31(22)24/h2-3,5-7,11,15-16,32H,4,8-10,12-14,17H2,1H3
InChIKeyRICVCTVAFYHJNC-UHFFFAOYSA-N
XLogP3.33
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol (CID 58303661) is 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol is COC1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol?
The InChIKey is RICVCTVAFYHJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-33-25(8-4-10-30(12-9-25)13-14-32)17-34-21-16-19(26)15-18-6-7-20(27-23(18)21)24-29-28-22-5-2-3-11-31(22)24/h2-3,5-7,11,15-16,32H,4,8-10,12-14,17H2,1H3.
What are the key properties of 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol?
2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol has a molecular weight of 465.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]-4-methoxyazepan-1-yl]ethanol is sourced from PubChem (CID 58303661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).