2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C19H22FN5O3 — CID 168797392

IUPAC2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCN(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc3ccc(F)cc3n12
InChIInChI=1S/C19H22FN5O3/c1-19(28)8-13(9-19)21-16(26)10-24-17(27)15-6-11-4-5-12(20)7-14(11)25(15)18(22-24)23(2)3/h4-7,13,28H,8-10H2,1-3H3,(H,21,26)
InChIKeyVRYMTIRXUJSIRN-UHFFFAOYSA-N
MW387.42 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 168797392) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID168797392
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCN(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc3ccc(F)cc3n12
InChIInChI=1S/C19H22FN5O3/c1-19(28)8-13(9-19)21-16(26)10-24-17(27)15-6-11-4-5-12(20)7-14(11)25(15)18(22-24)23(2)3/h4-7,13,28H,8-10H2,1-3H3,(H,21,26)
InChIKeyVRYMTIRXUJSIRN-UHFFFAOYSA-N
XLogP0.88
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-hydroxy-3-methylcyclobutyl)-2-[4-oxo-2,7-di(propan-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 166803393
2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 146308191
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-methylcyclohexyl)acetamide
CID 20884971
methyl 2-(7-fluoro-1-oxo-4-phenyl-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 167523991
N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884973
2-[2-cyclopropyl-7-(3-methoxypropyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 166518347
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670005
N-(3-hydroxy-3-methylcyclobutyl)-2-(6-oxo-4-phenyl-3-propan-2-ylpyridazin-1-yl)acetamide
CID 162432189
N-[(1R,3R)-3-hydroxy-3-methylcyclohexyl]-2-(9-oxo-12-propan-2-yl-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146308208
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963
N-[(3R)-1-(1-methylcyclopentyl)piperidin-3-yl]-2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 175926243
2-[4-(2,5-dichlorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169318868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 168797392) is 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CN(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc3ccc(F)cc3n12.
What is the InChIKey of 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is VRYMTIRXUJSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-19(28)8-13(9-19)21-16(26)10-24-17(27)15-6-11-4-5-12(20)7-14(11)25(15)18(22-24)23(2)3/h4-7,13,28H,8-10H2,1-3H3,(H,21,26).
What are the key properties of 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 387.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-7-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 168797392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).