N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C22H30FN5O2 — CID 73219962

IUPACN-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCC(C)CN1C(=O)C2CCCCC2N2C(CCC(=O)Nc3ccc(F)cc3)=NNC12
InChIInChI=1S/C22H30FN5O2/c1-14(2)13-27-21(30)17-5-3-4-6-18(17)28-19(25-26-22(27)28)11-12-20(29)24-16-9-7-15(23)8-10-16/h7-10,14,17-18,22,26H,3-6,11-13H2,1-2H3,(H,24,29)
InChIKeyXGBSOURZFGHJIX-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.10
Rot. Bonds6

About N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 73219962) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID73219962
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC NameN-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCC(C)CN1C(=O)C2CCCCC2N2C(CCC(=O)Nc3ccc(F)cc3)=NNC12
InChIInChI=1S/C22H30FN5O2/c1-14(2)13-27-21(30)17-5-3-4-6-18(17)28-19(25-26-22(27)28)11-12-20(29)24-16-9-7-15(23)8-10-16/h7-10,14,17-18,22,26H,3-6,11-13H2,1-2H3,(H,24,29)
InChIKeyXGBSOURZFGHJIX-UHFFFAOYSA-N
XLogP3.10
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 75546491
N-butan-2-yl-3-[1-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 75271716
3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide
CID 73328172
3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 75270417
3-(4-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 38167098
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
2-(cyclopentyloxyamino)-N-(4-fluorophenyl)acetamide
CID 83228602
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
CID 75546443
N-(4-fluorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 110019679
N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 74610182
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 73219962) is N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CC(C)CN1C(=O)C2CCCCC2N2C(CCC(=O)Nc3ccc(F)cc3)=NNC12.
What is the InChIKey of N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is XGBSOURZFGHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-14(2)13-27-21(30)17-5-3-4-6-18(17)28-19(25-26-22(27)28)11-12-20(29)24-16-9-7-15(23)8-10-16/h7-10,14,17-18,22,26H,3-6,11-13H2,1-2H3,(H,24,29).
What are the key properties of N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 415.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 73219962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).