N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide

C22H21N5O4 — CID 140802441

IUPACN-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(C3(c4ccccc4)COC3)n2)COc2ccccc21
InChIInChI=1S/C22H21N5O4/c1-27-16-9-5-6-10-17(16)31-11-15(20(27)29)23-19(28)18-24-21(26-25-18)22(12-30-13-22)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyHTCMCVKNWBNUQA-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.27
Rot. Bonds4

About N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide

N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 140802441) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID140802441
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(C3(c4ccccc4)COC3)n2)COc2ccccc21
InChIInChI=1S/C22H21N5O4/c1-27-16-9-5-6-10-17(16)31-11-15(20(27)29)23-19(28)18-24-21(26-25-18)22(12-30-13-22)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyHTCMCVKNWBNUQA-UHFFFAOYSA-N
XLogP1.27
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 159310214
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 130299197
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 174232330
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
(3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride
CID 161098426
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 166555354
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
CID 118557336
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
5-benzyl-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226070
N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide
CID 130299263

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 140802441) is N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(C3(c4ccccc4)COC3)n2)COc2ccccc21.
What is the InChIKey of N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HTCMCVKNWBNUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-27-16-9-5-6-10-17(16)31-11-15(20(27)29)23-19(28)18-24-21(26-25-18)22(12-30-13-22)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide?
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 140802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).