7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C22H20F2IN5O — CID 146302068

IUPAC7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1C)NC2(C)C
InChIInChI=1S/C22H20F2IN5O/c1-10-18(13-6-11(23)5-12-15(25)8-26-19(12)13)14(24)7-16-20(10)30-17(9-31-4)28-29-21(30)22(2,3)27-16/h5-8,26-27H,9H2,1-4H3
InChIKeyJCHRQTGGPIOEDS-UHFFFAOYSA-N
MW535.34 g/mol
LogP5.41
Rot. Bonds3

About 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302068) has the molecular formula C22H20F2IN5O and a molecular weight of 535.34 g/mol. Its IUPAC name is 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302068
Molecular FormulaC22H20F2IN5O
Molecular Weight535.34 g/mol
Exact Mass535.07
IUPAC Name7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1C)NC2(C)C
InChIInChI=1S/C22H20F2IN5O/c1-10-18(13-6-11(23)5-12-15(25)8-26-19(12)13)14(24)7-16-20(10)30-17(9-31-4)28-29-21(30)22(2,3)27-16/h5-8,26-27H,9H2,1-4H3
InChIKeyJCHRQTGGPIOEDS-UHFFFAOYSA-N
XLogP5.41
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.34
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302068) is 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is COCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1C)NC2(C)C.
What is the InChIKey of 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is JCHRQTGGPIOEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN5O/c1-10-18(13-6-11(23)5-12-15(25)8-26-19(12)13)14(24)7-16-20(10)30-17(9-31-4)28-29-21(30)22(2,3)27-16/h5-8,26-27H,9H2,1-4H3.
What are the key properties of 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 535.34 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).