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

C24H25N5O4 — CID 158609737

IUPAC5-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
SMILESC.CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc3c(ccn3C)cc21
InChIInChI=1S/C23H21N5O4.CH4/c1-27-9-8-15-11-18-19(12-17(15)27)31-13-16(23(30)28(18)2)24-21(29)22-26-25-20(32-22)10-14-6-4-3-5-7-14;/h3-9,11-12,16H,10,13H2,1-2H3,(H,24,29);1H4/t16-;/m1./s1
InChIKeyHWRKUDFDALACOG-PKLMIRHRSA-N
MW447.50 g/mol
LogP2.94
Rot. Bonds4

About 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

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 (PubChem CID 158609737) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158609737
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name5-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
SMILESC.CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc3c(ccn3C)cc21
InChIInChI=1S/C23H21N5O4.CH4/c1-27-9-8-15-11-18-19(12-17(15)27)31-13-16(23(30)28(18)2)24-21(29)22-26-25-20(32-22)10-14-6-4-3-5-7-14;/h3-9,11-12,16H,10,13H2,1-2H3,(H,24,29);1H4/t16-;/m1./s1
InChIKeyHWRKUDFDALACOG-PKLMIRHRSA-N
XLogP2.94
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
(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-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
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
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-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide
CID 159159652
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-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)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
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
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc3c(ccn3C)cc21.
What is the InChIKey of 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?
The InChIKey is HWRKUDFDALACOG-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H21N5O4.CH4/c1-27-9-8-15-11-18-19(12-17(15)27)31-13-16(23(30)28(18)2)24-21(29)22-26-25-20(32-22)10-14-6-4-3-5-7-14;/h3-9,11-12,16H,10,13H2,1-2H3,(H,24,29);1H4/t16-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 447.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158609737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).