1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C25H23N5O5 — CID 146226031

IUPAC1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/C25H23N5O5/c1-29-20-11-17(9-10-25(33)14-34-15-25)7-8-21(20)35-13-19(24(29)32)27-23(31)22-26-16-30(28-22)12-18-5-3-2-4-6-18/h2-8,11,16,19,33H,12-15H2,1H3,(H,27,31)
InChIKeyXRVOBBCQXUSJIO-UHFFFAOYSA-N
MW473.49 g/mol
LogP0.59
Rot. Bonds4

About 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146226031) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID146226031
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/C25H23N5O5/c1-29-20-11-17(9-10-25(33)14-34-15-25)7-8-21(20)35-13-19(24(29)32)27-23(31)22-26-16-30(28-22)12-18-5-3-2-4-6-18/h2-8,11,16,19,33H,12-15H2,1H3,(H,27,31)
InChIKeyXRVOBBCQXUSJIO-UHFFFAOYSA-N
XLogP0.59
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 146226031) is 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC3(O)COC3)cc21.
What is the InChIKey of 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XRVOBBCQXUSJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-29-20-11-17(9-10-25(33)14-34-15-25)7-8-21(20)35-13-19(24(29)32)27-23(31)22-26-16-30(28-22)12-18-5-3-2-4-6-18/h2-8,11,16,19,33H,12-15H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146226031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).