5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)

C93H87BrCl2N12O6P2Pd — CID 163823514

IUPAC5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)
SMILESC.C.C.C#Cc1cccnc1.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(Br)cc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3cccnc3)cc21.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N6O3.C20H18BrN5O3.2C18H15P.C7H5N.3CH4.2ClH.Pd/c1-33-22-14-19(9-10-20-8-5-13-28-16-20)11-12-23(22)36-17-21(27(33)35)29-26(34)25-30-24(31-32-25)15-18-6-3-2-4-7-18;1-26-15-10-13(21)7-8-16(15)29-11-14(20(26)28)22-19(27)18-23-17(24-25-18)9-12-5-3-2-4-6-12;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-4-3-5-8-6-7;;;;;;/h2-8,11-14,16,21H,15,17H2,1H3,(H,29,34)(H,30,31,32);2-8,10,14H,9,11H2,1H3,(H,22,27)(H,23,24,25);2*1-15H;1,3-6H;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2/t21-;14-;;;;;;;;;/m00........./s1
InChIKeyNXLDXTSYHKIIFI-IIJJWZMRSA-L
MW1787.97 g/mol
LogP15.89
Rot. Bonds14

About 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)

5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) (PubChem CID 163823514) has the molecular formula C93H87BrCl2N12O6P2Pd and a molecular weight of 1787.97 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane).

Molecular Properties

Compound Name5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)
PubChem CID163823514
Molecular FormulaC93H87BrCl2N12O6P2Pd
Molecular Weight1787.97 g/mol
Exact Mass1784.39
IUPAC Name5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)
SMILESC.C.C.C#Cc1cccnc1.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(Br)cc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3cccnc3)cc21.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N6O3.C20H18BrN5O3.2C18H15P.C7H5N.3CH4.2ClH.Pd/c1-33-22-14-19(9-10-20-8-5-13-28-16-20)11-12-23(22)36-17-21(27(33)35)29-26(34)25-30-24(31-32-25)15-18-6-3-2-4-7-18;1-26-15-10-13(21)7-8-16(15)29-11-14(20(26)28)22-19(27)18-23-17(24-25-18)9-12-5-3-2-4-6-12;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-4-3-5-8-6-7;;;;;;/h2-8,11-14,16,21H,15,17H2,1H3,(H,29,34)(H,30,31,32);2-8,10,14H,9,11H2,1H3,(H,22,27)(H,23,24,25);2*1-15H;1,3-6H;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2/t21-;14-;;;;;;;;;/m00........./s1
InChIKeyNXLDXTSYHKIIFI-IIJJWZMRSA-L
XLogP15.89
TPSA226.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.97
LogP ≤ 515.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)?
The IUPAC name of 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) (CID 163823514) is 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane).
What is the SMILES notation for 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)?
The canonical SMILES for 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) is C.C.C.C#Cc1cccnc1.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(Br)cc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3cccnc3)cc21.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)?
The InChIKey is NXLDXTSYHKIIFI-IIJJWZMRSA-L. The full InChI is InChI=1S/C27H22N6O3.C20H18BrN5O3.2C18H15P.C7H5N.3CH4.2ClH.Pd/c1-33-22-14-19(9-10-20-8-5-13-28-16-20)11-12-23(22)36-17-21(27(33)35)29-26(34)25-30-24(31-32-25)15-18-6-3-2-4-7-18;1-26-15-10-13(21)7-8-16(15)29-11-14(20(26)28)22-19(27)18-23-17(24-25-18)9-12-5-3-2-4-6-12;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-4-3-5-8-6-7;;;;;;/h2-8,11-14,16,21H,15,17H2,1H3,(H,29,34)(H,30,31,32);2-8,10,14H,9,11H2,1H3,(H,22,27)(H,23,24,25);2*1-15H;1,3-6H;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2/t21-;14-;;;;;;;;;/m00........./s1.
What are the key properties of 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane)?
5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) has a molecular weight of 1787.97 g/mol, XLogP of 15.89, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;3-ethynylpyridine;methane;bis(triphenylphosphane) is sourced from PubChem (CID 163823514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).