N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C23H26FN5O2 — CID 74599089

IUPACN-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C23H26FN5O2/c24-17-8-4-7-15(11-17)20-21-26-23(31)18-10-9-16(12-19(18)29(21)28-27-20)22(30)25-13-14-5-2-1-3-6-14/h1-8,11,16,18-21,27-28H,9-10,12-13H2,(H,25,30)(H,26,31)
InChIKeyLXAHLBOQJARGNG-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.75
Rot. Bonds4

About N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599089) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599089
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C23H26FN5O2/c24-17-8-4-7-15(11-17)20-21-26-23(31)18-10-9-16(12-19(18)29(21)28-27-20)22(30)25-13-14-5-2-1-3-6-14/h1-8,11,16,18-21,27-28H,9-10,12-13H2,(H,25,30)(H,26,31)
InChIKeyLXAHLBOQJARGNG-UHFFFAOYSA-N
XLogP1.75
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599089) is N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is LXAHLBOQJARGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c24-17-8-4-7-15(11-17)20-21-26-23(31)18-10-9-16(12-19(18)29(21)28-27-20)22(30)25-13-14-5-2-1-3-6-14/h1-8,11,16,18-21,27-28H,9-10,12-13H2,(H,25,30)(H,26,31).
What are the key properties of N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).