5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C20H17N7O2 — CID 138548756

IUPAC5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H17N7O2/c28-20(18-23-17(24-25-18)10-13-6-2-1-3-7-13)22-14-11-29-16-9-5-4-8-15(16)27-12-21-26-19(14)27/h1-9,12,14H,10-11H2,(H,22,28)(H,23,24,25)/t14-/m0/s1
InChIKeyYGLMJGJTTAYZSL-AWEZNQCLSA-N
MW387.40 g/mol
LogP1.84
Rot. Bonds4

About 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 138548756) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID138548756
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H17N7O2/c28-20(18-23-17(24-25-18)10-13-6-2-1-3-7-13)22-14-11-29-16-9-5-4-8-15(16)27-12-21-26-19(14)27/h1-9,12,14H,10-11H2,(H,22,28)(H,23,24,25)/t14-/m0/s1
InChIKeyYGLMJGJTTAYZSL-AWEZNQCLSA-N
XLogP1.84
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
CID 138548711
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
5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 163953932
5-benzyl-N-[(3R)-1-methyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164620672
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-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166754759
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118
5-benzyl-N-[(3S)-7-(4-hydroxybutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225850
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226050
5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
CID 162696685

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 138548756) is 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1COc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YGLMJGJTTAYZSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17N7O2/c28-20(18-23-17(24-25-18)10-13-6-2-1-3-7-13)22-14-11-29-16-9-5-4-8-15(16)27-12-21-26-19(14)27/h1-9,12,14H,10-11H2,(H,22,28)(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 138548756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).