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

C25H22F3N5O3 — CID 56929016

IUPAC8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3cc(C(F)(F)F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H22F3N5O3/c1-13-10-20-18(29-23(34)22-31-30-21(33(20)22)14-5-8-36-9-6-14)12-17(13)24(35)32-7-4-15-11-16(25(26,27)28)2-3-19(15)32/h2-3,10-12,14H,4-9H2,1H3,(H,29,34)
InChIKeyYQDRBADBDBPYJU-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.99
Rot. Bonds2

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

8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 56929016) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID56929016
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CCc3cc(C(F)(F)F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H22F3N5O3/c1-13-10-20-18(29-23(34)22-31-30-21(33(20)22)14-5-8-36-9-6-14)12-17(13)24(35)32-7-4-15-11-16(25(26,27)28)2-3-19(15)32/h2-3,10-12,14H,4-9H2,1H3,(H,29,34)
InChIKeyYQDRBADBDBPYJU-UHFFFAOYSA-N
XLogP3.99
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 56929016) is 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1CCc3cc(C(F)(F)F)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is YQDRBADBDBPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-13-10-20-18(29-23(34)22-31-30-21(33(20)22)14-5-8-36-9-6-14)12-17(13)24(35)32-7-4-15-11-16(25(26,27)28)2-3-19(15)32/h2-3,10-12,14H,4-9H2,1H3,(H,29,34).
What are the key properties of 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 497.48 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 56929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).