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

C24H20ClN5O3 — CID 71448437

IUPAC3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12
InChIInChI=1S/C24H20ClN5O3/c25-18-5-3-4-17(14-18)15-29-12-13-30-21(16-33-24(30)27-23(29)32)22(31)26-19-6-8-20(9-7-19)28-10-1-2-11-28/h1-11,14,16H,12-13,15H2,(H,26,31)
InChIKeyRUVINKBRAWSNGV-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.23
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (PubChem CID 71448437) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
PubChem CID71448437
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESO=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12
InChIInChI=1S/C24H20ClN5O3/c25-18-5-3-4-17(14-18)15-29-12-13-30-21(16-33-24(30)27-23(29)32)22(31)26-19-6-8-20(9-7-19)28-10-1-2-11-28/h1-11,14,16H,12-13,15H2,(H,26,31)
InChIKeyRUVINKBRAWSNGV-UHFFFAOYSA-N
XLogP4.23
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-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-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (CID 71448437) is 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is O=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The InChIKey is RUVINKBRAWSNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c25-18-5-3-4-17(14-18)15-29-12-13-30-21(16-33-24(30)27-23(29)32)22(31)26-19-6-8-20(9-7-19)28-10-1-2-11-28/h1-11,14,16H,12-13,15H2,(H,26,31).
What are the key properties of 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is sourced from PubChem (CID 71448437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).