3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

C29H29FN6O4 — CID 172671306

IUPAC3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)c2cccn3cnnc23)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H29FN6O4/c30-24-8-7-20-17-22(24)23-16-19(6-9-25(23)37)10-12-31-26(38)5-2-13-35(15-3-11-32-28(20)39)29(40)21-4-1-14-36-18-33-34-27(21)36/h1,4,6-9,14,16-18,37H,2-3,5,10-13,15H2,(H,31,38)(H,32,39)
InChIKeyHWNRJMNUGFMIDJ-UHFFFAOYSA-N
MW544.59 g/mol
LogP2.96
Rot. Bonds1

About 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (PubChem CID 172671306) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.

Molecular Properties

Compound Name3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
PubChem CID172671306
Molecular FormulaC29H29FN6O4
Molecular Weight544.59 g/mol
Exact Mass544.22
IUPAC Name3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)c2cccn3cnnc23)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H29FN6O4/c30-24-8-7-20-17-22(24)23-16-19(6-9-25(23)37)10-12-31-26(38)5-2-13-35(15-3-11-32-28(20)39)29(40)21-4-1-14-36-18-33-34-27(21)36/h1,4,6-9,14,16-18,37H,2-3,5,10-13,15H2,(H,31,38)(H,32,39)
InChIKeyHWNRJMNUGFMIDJ-UHFFFAOYSA-N
XLogP2.96
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The IUPAC name of 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (CID 172671306) is 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.
What is the SMILES notation for 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The canonical SMILES for 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is O=C1CCCN(C(=O)c2cccn3cnnc23)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The InChIKey is HWNRJMNUGFMIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c30-24-8-7-20-17-22(24)23-16-19(6-9-25(23)37)10-12-31-26(38)5-2-13-35(15-3-11-32-28(20)39)29(40)21-4-1-14-36-18-33-34-27(21)36/h1,4,6-9,14,16-18,37H,2-3,5,10-13,15H2,(H,31,38)(H,32,39).
What are the key properties of 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione has a molecular weight of 544.59 g/mol, XLogP of 2.96, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172671306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).