7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C24H22FN5O3 — CID 58574967

IUPAC7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3cc(F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C24H22FN5O3/c1-13-10-20-18(12-17(13)24(32)29-7-4-15-11-16(25)2-3-19(15)29)26-23(31)22-28-27-21(30(20)22)14-5-8-33-9-6-14/h2-3,10-12,14H,4-9H2,1H3,(H,26,31)
InChIKeyROVJHMVQUSMEOU-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.12
Rot. Bonds2

About 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 58574967) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID58574967
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3cc(F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C24H22FN5O3/c1-13-10-20-18(12-17(13)24(32)29-7-4-15-11-16(25)2-3-19(15)29)26-23(31)22-28-27-21(30(20)22)14-5-8-33-9-6-14/h2-3,10-12,14H,4-9H2,1H3,(H,26,31)
InChIKeyROVJHMVQUSMEOU-UHFFFAOYSA-N
XLogP3.12
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 58574967) is 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1CCc3cc(F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is ROVJHMVQUSMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13-10-20-18(12-17(13)24(32)29-7-4-15-11-16(25)2-3-19(15)29)26-23(31)22-28-27-21(30(20)22)14-5-8-33-9-6-14/h2-3,10-12,14H,4-9H2,1H3,(H,26,31).
What are the key properties of 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 447.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 58574967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).