2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C26H29FN4O3 — CID 75974175

IUPAC2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1ccc(C)c(C(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1
InChIInChI=1S/C26H29FN4O3/c1-16-7-8-17(2)21(13-16)23(32)15-30-26(34)31-22-6-4-3-5-20(22)24(33)29(25(31)28-30)14-18-9-11-19(27)12-10-18/h7-13,20,22,25,28H,3-6,14-15H2,1-2H3
InChIKeyDNZFPMKSPFZZDB-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 75974175) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID75974175
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1ccc(C)c(C(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1
InChIInChI=1S/C26H29FN4O3/c1-16-7-8-17(2)21(13-16)23(32)15-30-26(34)31-22-6-4-3-5-20(22)24(33)29(25(31)28-30)14-18-9-11-19(27)12-10-18/h7-13,20,22,25,28H,3-6,14-15H2,1-2H3
InChIKeyDNZFPMKSPFZZDB-UHFFFAOYSA-N
XLogP3.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546273
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
CID 75974170
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75546391
2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75548116
2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
CID 75974160
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7799925
2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74926255
(5R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 27141300
4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 73450885
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66085532
2-(cycloheptylamino)-1-(2,5-dimethylphenyl)ethanone
CID 82121333
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 75974175) is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is Cc1ccc(C)c(C(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is DNZFPMKSPFZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16-7-8-17(2)21(13-16)23(32)15-30-26(34)31-22-6-4-3-5-20(22)24(33)29(25(31)28-30)14-18-9-11-19(27)12-10-18/h7-13,20,22,25,28H,3-6,14-15H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 464.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 75974175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).