2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

C21H16FN5O — CID 136612893

IUPAC2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCc1c(F)cccc1C1OCCn2nc(-c3cc4cc(C#N)ccc4[nH]3)nc21
InChIInChI=1S/C21H16FN5O/c1-12-15(3-2-4-16(12)22)19-21-25-20(26-27(21)7-8-28-19)18-10-14-9-13(11-23)5-6-17(14)24-18/h2-6,9-10,19,24H,7-8H2,1H3
InChIKeyIJEOSSKNGNQFPD-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.87
Rot. Bonds2

About 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (PubChem CID 136612893) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
PubChem CID136612893
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCc1c(F)cccc1C1OCCn2nc(-c3cc4cc(C#N)ccc4[nH]3)nc21
InChIInChI=1S/C21H16FN5O/c1-12-15(3-2-4-16(12)22)19-21-25-20(26-27(21)7-8-28-19)18-10-14-9-13(11-23)5-6-17(14)24-18/h2-6,9-10,19,24H,7-8H2,1H3
InChIKeyIJEOSSKNGNQFPD-UHFFFAOYSA-N
XLogP3.87
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (CID 136612893) is 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is Cc1c(F)cccc1C1OCCn2nc(-c3cc4cc(C#N)ccc4[nH]3)nc21.
What is the InChIKey of 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is IJEOSSKNGNQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O/c1-12-15(3-2-4-16(12)22)19-21-25-20(26-27(21)7-8-28-19)18-10-14-9-13(11-23)5-6-17(14)24-18/h2-6,9-10,19,24H,7-8H2,1H3.
What are the key properties of 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 373.39 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 136612893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).