(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

C41H45ClN10O9 — CID 160757177

IUPAC(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
SMILESC.CCOC(=O)c1nnc(Cc2ccccc2)o1.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cccnc21.Cl
InChIInChI=1S/C19H17N5O4.C12H12N2O3.C9H11N3O2.CH4.ClH/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12;1-2-16-12(15)11-14-13-10(17-11)8-9-6-4-3-5-7-9;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-9,13H,10-11H2,1H3,(H,21,25);3-7H,2,8H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t13-;;6-;;/m0.0../s1
InChIKeyPMQKXEXMYXLVRB-SVTZMWHFSA-N
MW857.32 g/mol
LogP3.87
Rot. Bonds8

About (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

(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 (PubChem CID 160757177) has the molecular formula C41H45ClN10O9 and a molecular weight of 857.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160757177
Molecular FormulaC41H45ClN10O9
Molecular Weight857.32 g/mol
Exact Mass856.31
IUPAC Name(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
SMILESC.CCOC(=O)c1nnc(Cc2ccccc2)o1.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cccnc21.Cl
InChIInChI=1S/C19H17N5O4.C12H12N2O3.C9H11N3O2.CH4.ClH/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12;1-2-16-12(15)11-14-13-10(17-11)8-9-6-4-3-5-7-9;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-9,13H,10-11H2,1H3,(H,21,25);3-7H,2,8H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t13-;;6-;;/m0.0../s1
InChIKeyPMQKXEXMYXLVRB-SVTZMWHFSA-N
XLogP3.87
TPSA244.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCOC(=O)c1nnc(Cc2ccccc2)o1.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cccnc21.Cl.
What is the InChIKey of (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?
The InChIKey is PMQKXEXMYXLVRB-SVTZMWHFSA-N. The full InChI is InChI=1S/C19H17N5O4.C12H12N2O3.C9H11N3O2.CH4.ClH/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12;1-2-16-12(15)11-14-13-10(17-11)8-9-6-4-3-5-7-9;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-9,13H,10-11H2,1H3,(H,21,25);3-7H,2,8H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t13-;;6-;;/m0.0../s1.
What are the key properties of (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?
(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 has a molecular weight of 857.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160757177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).