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

C21H21N7O4 — CID 161043993

IUPAC5-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
SMILESC.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc3n[nH]nc3cc21
InChIInChI=1S/C20H17N7O4.CH4/c1-27-15-8-12-13(23-26-22-12)9-16(15)30-10-14(20(27)29)21-18(28)19-25-24-17(31-19)7-11-5-3-2-4-6-11;/h2-6,8-9,14H,7,10H2,1H3,(H,21,28)(H,22,23,26);1H4/t14-;/m0./s1
InChIKeyUBGGEQNBJAWEFC-UQKRIMTDSA-N
MW435.44 g/mol
LogP1.72
Rot. Bonds4

About 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

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 (PubChem CID 161043993) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 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]-1,3,4-oxadiazole-2-carboxamide;methane.

Molecular Properties

Compound Name5-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
PubChem CID161043993
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name5-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
SMILESC.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc3n[nH]nc3cc21
InChIInChI=1S/C20H17N7O4.CH4/c1-27-15-8-12-13(23-26-22-12)9-16(15)30-10-14(20(27)29)21-18(28)19-25-24-17(31-19)7-11-5-3-2-4-6-11;/h2-6,8-9,14H,7,10H2,1H3,(H,21,28)(H,22,23,26);1H4/t14-;/m0./s1
InChIKeyUBGGEQNBJAWEFC-UQKRIMTDSA-N
XLogP1.72
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-N-[(3R)-1,7-dimethyl-2-oxo-3,4-dihydropyrrolo[3,2-h][1,5]benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 158609737
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
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide;ethyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate;methane;hydrochloride
CID 160757177
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-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
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-(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-[(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)-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-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307

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]-1,3,4-oxadiazole-2-carboxamide;methane?
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]-1,3,4-oxadiazole-2-carboxamide;methane (CID 161043993) is 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.
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]-1,3,4-oxadiazole-2-carboxamide;methane?
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]-1,3,4-oxadiazole-2-carboxamide;methane is C.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)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]-1,3,4-oxadiazole-2-carboxamide;methane?
The InChIKey is UBGGEQNBJAWEFC-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H17N7O4.CH4/c1-27-15-8-12-13(23-26-22-12)9-16(15)30-10-14(20(27)29)21-18(28)19-25-24-17(31-19)7-11-5-3-2-4-6-11;/h2-6,8-9,14H,7,10H2,1H3,(H,21,28)(H,22,23,26);1H4/t14-;/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]-1,3,4-oxadiazole-2-carboxamide;methane?
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 has a molecular weight of 435.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,3,4-oxadiazole-2-carboxamide;methane is sourced from PubChem (CID 161043993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).