3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide

C26H22N4O4 — CID 71448679

IUPAC3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1
InChIInChI=1S/C26H22N4O4/c31-24(27-20-11-13-22(14-12-20)33-21-9-5-2-6-10-21)23-18-30-16-15-29(25(32)28-26(30)34-23)17-19-7-3-1-4-8-19/h1-14,18H,15-17H2,(H,27,31)
InChIKeyDMDCOFPZQQYUNK-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.58
Rot. Bonds6

About 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide

3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide (PubChem CID 71448679) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
PubChem CID71448679
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1
InChIInChI=1S/C26H22N4O4/c31-24(27-20-11-13-22(14-12-20)33-21-9-5-2-6-10-21)23-18-30-16-15-29(25(32)28-26(30)34-23)17-19-7-3-1-4-8-19/h1-14,18H,15-17H2,(H,27,31)
InChIKeyDMDCOFPZQQYUNK-UHFFFAOYSA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide?
The IUPAC name of 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide (CID 71448679) is 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide?
The canonical SMILES for 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1.
What is the InChIKey of 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide?
The InChIKey is DMDCOFPZQQYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-24(27-20-11-13-22(14-12-20)33-21-9-5-2-6-10-21)23-18-30-16-15-29(25(32)28-26(30)34-23)17-19-7-3-1-4-8-19/h1-14,18H,15-17H2,(H,27,31).
What are the key properties of 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide?
3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide is sourced from PubChem (CID 71448679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).