7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C25H23F2N5O4 — CID 46910389

IUPAC7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCOCc1cc2c(cc1C(=O)N1CCc3cc(F)c(F)cc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H23F2N5O4/c1-35-12-15-9-21-19(28-24(33)23-30-29-22(32(21)23)13-3-6-36-7-4-13)10-16(15)25(34)31-5-2-14-8-17(26)18(27)11-20(14)31/h8-11,13H,2-7,12H2,1H3,(H,28,33)
InChIKeyPPTDHDIJIVGUTO-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.09
Rot. Bonds4

About 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 46910389) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID46910389
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC Name7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCOCc1cc2c(cc1C(=O)N1CCc3cc(F)c(F)cc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C25H23F2N5O4/c1-35-12-15-9-21-19(28-24(33)23-30-29-22(32(21)23)13-3-6-36-7-4-13)10-16(15)25(34)31-5-2-14-8-17(26)18(27)11-20(14)31/h8-11,13H,2-7,12H2,1H3,(H,28,33)
InChIKeyPPTDHDIJIVGUTO-UHFFFAOYSA-N
XLogP3.09
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 46910389) is 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is COCc1cc2c(cc1C(=O)N1CCc3cc(F)c(F)cc31)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is PPTDHDIJIVGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-35-12-15-9-21-19(28-24(33)23-30-29-22(32(21)23)13-3-6-36-7-4-13)10-16(15)25(34)31-5-2-14-8-17(26)18(27)11-20(14)31/h8-11,13H,2-7,12H2,1H3,(H,28,33).
What are the key properties of 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 495.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)-8-(methoxymethyl)-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 46910389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).