5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide

C21H19N7O3 — CID 158391094

IUPAC5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NN=C(Cc3ccccc3)C2)COc2cc3n[nH]nc3cc21
InChIInChI=1S/C21H19N7O3/c1-28-18-9-14-15(26-27-25-14)10-19(18)31-11-17(21(28)30)22-20(29)16-8-13(23-24-16)7-12-5-3-2-4-6-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,29)(H,25,26,27)/t17-/m0/s1
InChIKeyGWYYLGLQQJGGRN-KRWDZBQOSA-N
MW417.43 g/mol
LogP1.24
Rot. Bonds4

About 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide

5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide (PubChem CID 158391094) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide
PubChem CID158391094
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NN=C(Cc3ccccc3)C2)COc2cc3n[nH]nc3cc21
InChIInChI=1S/C21H19N7O3/c1-28-18-9-14-15(26-27-25-14)10-19(18)31-11-17(21(28)30)22-20(29)16-8-13(23-24-16)7-12-5-3-2-4-6-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,29)(H,25,26,27)/t17-/m0/s1
InChIKeyGWYYLGLQQJGGRN-KRWDZBQOSA-N
XLogP1.24
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 161043993
5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide
CID 163516524
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662
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)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
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
N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide
CID 163690868
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)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide (CID 158391094) is 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=NN=C(Cc3ccccc3)C2)COc2cc3n[nH]nc3cc21.
What is the InChIKey of 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide?
The InChIKey is GWYYLGLQQJGGRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-28-18-9-14-15(26-27-25-14)10-19(18)31-11-17(21(28)30)22-20(29)16-8-13(23-24-16)7-12-5-3-2-4-6-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide?
5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 158391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).