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

C26H30FN5O4 — CID 75546391

IUPAC2-[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
SMILESCOc1cccc(CNC(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1
InChIInChI=1S/C26H30FN5O4/c1-36-20-6-4-5-18(13-20)14-28-23(33)16-31-26(35)32-22-8-3-2-7-21(22)24(34)30(25(32)29-31)15-17-9-11-19(27)12-10-17/h4-6,9-13,21-22,25,29H,2-3,7-8,14-16H2,1H3,(H,28,33)
InChIKeyBTICKCBXKJBXTG-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.58
Rot. Bonds7

About 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

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 (PubChem CID 75546391) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID75546391
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name2-[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
SMILESCOc1cccc(CNC(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1
InChIInChI=1S/C26H30FN5O4/c1-36-20-6-4-5-18(13-20)14-28-23(33)16-31-26(35)32-22-8-3-2-7-21(22)24(34)30(25(32)29-31)15-17-9-11-19(27)12-10-17/h4-6,9-13,21-22,25,29H,2-3,7-8,14-16H2,1H3,(H,28,33)
InChIKeyBTICKCBXKJBXTG-UHFFFAOYSA-N
XLogP2.58
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-cyclohexyl-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 75546499
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
4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974163
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
N-[(3-methoxyphenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 73258308
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 134021325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CNC(=O)CN2NC3N(Cc4ccc(F)cc4)C(=O)C4CCCCC4N3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is BTICKCBXKJBXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-36-20-6-4-5-18(13-20)14-28-23(33)16-31-26(35)32-22-8-3-2-7-21(22)24(34)30(25(32)29-31)15-17-9-11-19(27)12-10-17/h4-6,9-13,21-22,25,29H,2-3,7-8,14-16H2,1H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 495.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75546391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).