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

C21H25FN4O2 — CID 20884973

IUPACN-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
SMILESCc1nn(CC(=O)NC2CCCC(C)C2C)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C21H25FN4O2/c1-12-5-4-6-17(13(12)2)23-20(27)11-25-21(28)19-10-15-9-16(22)7-8-18(15)26(19)14(3)24-25/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,23,27)
InChIKeySWCOIVXMTTXRBT-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.04
Rot. Bonds3

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

N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide (PubChem CID 20884973) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
PubChem CID20884973
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
SMILESCc1nn(CC(=O)NC2CCCC(C)C2C)c(=O)c2cc3cc(F)ccc3n12
InChIInChI=1S/C21H25FN4O2/c1-12-5-4-6-17(13(12)2)23-20(27)11-25-21(28)19-10-15-9-16(22)7-8-18(15)26(19)14(3)24-25/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,23,27)
InChIKeySWCOIVXMTTXRBT-UHFFFAOYSA-N
XLogP3.04
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-methylcyclohexyl)acetamide
CID 20884971
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 129418396
N-(2-methylcyclohexyl)-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20893453
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 92701287
N-(2,3-dimethylcyclohexyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514376
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20884695
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 93168294
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide (CID 20884973) is N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide is Cc1nn(CC(=O)NC2CCCC(C)C2C)c(=O)c2cc3cc(F)ccc3n12.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
The InChIKey is SWCOIVXMTTXRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-12-5-4-6-17(13(12)2)23-20(27)11-25-21(28)19-10-15-9-16(22)7-8-18(15)26(19)14(3)24-25/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,23,27).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide?
N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide is sourced from PubChem (CID 20884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).