2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

C24H18FN3OS — CID 58164784

IUPAC2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1ccncc1F)c1nc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C24H18FN3OS/c25-20-14-27-10-8-17(20)12-22(29)24-28-21-5-1-3-15-6-7-16(11-19(15)23(21)30-24)18-4-2-9-26-13-18/h2,4,6-11,13-14H,1,3,5,12H2
InChIKeyQCJFMSOWHOXGHR-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.32
Rot. Bonds4

About 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 58164784) has the molecular formula C24H18FN3OS and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
PubChem CID58164784
Molecular FormulaC24H18FN3OS
Molecular Weight415.49 g/mol
Exact Mass415.12
IUPAC Name2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1ccncc1F)c1nc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C24H18FN3OS/c25-20-14-27-10-8-17(20)12-22(29)24-28-21-5-1-3-15-6-7-16(11-19(15)23(21)30-24)18-4-2-9-26-13-18/h2,4,6-11,13-14H,1,3,5,12H2
InChIKeyQCJFMSOWHOXGHR-UHFFFAOYSA-N
XLogP5.32
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (CID 58164784) is 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is O=C(Cc1ccncc1F)c1nc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The InChIKey is QCJFMSOWHOXGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3OS/c25-20-14-27-10-8-17(20)12-22(29)24-28-21-5-1-3-15-6-7-16(11-19(15)23(21)30-24)18-4-2-9-26-13-18/h2,4,6-11,13-14H,1,3,5,12H2.
What are the key properties of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone has a molecular weight of 415.49 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is sourced from PubChem (CID 58164784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).