2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide

C18H21FN4O3 — CID 20885008

IUPAC2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
SMILESCCc1nn(CC(=O)NCCCOC)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C18H21FN4O3/c1-3-16-21-22(11-17(24)20-7-4-8-26-2)18(25)15-10-12-9-13(19)5-6-14(12)23(15)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24)
InChIKeyMFXIFZWYUIPUAK-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.50
Rot. Bonds7

About 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide

2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 20885008) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
PubChem CID20885008
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
SMILESCCc1nn(CC(=O)NCCCOC)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C18H21FN4O3/c1-3-16-21-22(11-17(24)20-7-4-8-26-2)18(25)15-10-12-9-13(19)5-6-14(12)23(15)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24)
InChIKeyMFXIFZWYUIPUAK-UHFFFAOYSA-N
XLogP1.50
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20885004
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20884837
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963
N-(3-ethoxypropyl)-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669768
2-(5-fluoroindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 63850800
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-propylacetamide
CID 20884826
N-(3-methoxypropyl)-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953643
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20887364
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 20884842
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 20893856
N-(3-methoxypropyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514381

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide (CID 20885008) is 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide is CCc1nn(CC(=O)NCCCOC)c(=O)c2cc3cc(F)ccc3n12.
What is the InChIKey of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is MFXIFZWYUIPUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-3-16-21-22(11-17(24)20-7-4-8-26-2)18(25)15-10-12-9-13(19)5-6-14(12)23(15)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide?
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 360.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 20885008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).