3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

C29H33FN6O4 — CID 172673650

IUPAC3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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)C2CCn3ncnc3C2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H33FN6O4/c30-24-6-5-20-16-22(24)23-15-19(4-7-25(23)37)8-11-31-27(38)3-1-12-35(13-2-10-32-28(20)39)29(40)21-9-14-36-26(17-21)33-18-34-36/h4-7,15-16,18,21,37H,1-3,8-14,17H2,(H,31,38)(H,32,39)
InChIKeyXAPNJAZXOUNVCA-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.45
Rot. Bonds1

About 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 172673650) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 CID172673650
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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)C2CCn3ncnc3C2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H33FN6O4/c30-24-6-5-20-16-22(24)23-15-19(4-7-25(23)37)8-11-31-27(38)3-1-12-35(13-2-10-32-28(20)39)29(40)21-9-14-36-26(17-21)33-18-34-36/h4-7,15-16,18,21,37H,1-3,8-14,17H2,(H,31,38)(H,32,39)
InChIKeyXAPNJAZXOUNVCA-UHFFFAOYSA-N
XLogP2.45
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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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Related Compounds

3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-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 172661572
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
23-hydroxy-12-(4-piperidin-1-ylbenzoyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673611
12-acetyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673572
23-hydroxy-12-(1H-pyrrole-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668826
23-hydroxy-12-(3-pyrazin-2-ylpropanoyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666391
12-benzoyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668846
23-hydroxy-12-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-carbonyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172663877
12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172659168
22-hydroxy-13-(1H-pyrazole-4-carbonyl)-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172668827
23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172661610
23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673626

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 172673650) is 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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)C2CCn3ncnc3C2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 XAPNJAZXOUNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c30-24-6-5-20-16-22(24)23-15-19(4-7-25(23)37)8-11-31-27(38)3-1-12-35(13-2-10-32-28(20)39)29(40)21-9-14-36-26(17-21)33-18-34-36/h4-7,15-16,18,21,37H,1-3,8-14,17H2,(H,31,38)(H,32,39).
What are the key properties of 3-fluoro-23-hydroxy-12-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 548.62 g/mol, XLogP of 2.45, 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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-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 172673650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).