3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

C23H23FN4O3 — CID 71447747

IUPAC3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccc(F)cc4)CCN23)cc1
InChIInChI=1S/C23H23FN4O3/c1-15(2)17-5-9-19(10-6-17)25-21(29)20-14-31-23-26-22(30)27(11-12-28(20)23)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3,(H,25,29)
InChIKeyFXRBOHVJSFAGHE-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.05
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (PubChem CID 71447747) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
PubChem CID71447747
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccc(F)cc4)CCN23)cc1
InChIInChI=1S/C23H23FN4O3/c1-15(2)17-5-9-19(10-6-17)25-21(29)20-14-31-23-26-22(30)27(11-12-28(20)23)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3,(H,25,29)
InChIKeyFXRBOHVJSFAGHE-UHFFFAOYSA-N
XLogP4.05
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (CID 71447747) is 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is CC(C)c1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccc(F)cc4)CCN23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The InChIKey is FXRBOHVJSFAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15(2)17-5-9-19(10-6-17)25-21(29)20-14-31-23-26-22(30)27(11-12-28(20)23)13-16-3-7-18(24)8-4-16/h3-10,14-15H,11-13H2,1-2H3,(H,25,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is sourced from PubChem (CID 71447747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).