1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide

C20H21N7O2 — CID 134201668

IUPAC1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)N(C)c2nccnc21
InChIInChI=1S/C20H21N7O2/c1-13-10-15(20(29)26(2)18-17(13)21-8-9-22-18)23-19(28)16-12-27(25-24-16)11-14-6-4-3-5-7-14/h3-9,12-13,15H,10-11H2,1-2H3,(H,23,28)/t13-,15+/m0/s1
InChIKeyTWNYYGNPDDZOLB-DZGCQCFKSA-N
MW391.44 g/mol
LogP1.38
Rot. Bonds4

About 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide

1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide (PubChem CID 134201668) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
PubChem CID134201668
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)N(C)c2nccnc21
InChIInChI=1S/C20H21N7O2/c1-13-10-15(20(29)26(2)18-17(13)21-8-9-22-18)23-19(28)16-12-27(25-24-16)11-14-6-4-3-5-7-14/h3-9,12-13,15H,10-11H2,1-2H3,(H,23,28)/t13-,15+/m0/s1
InChIKeyTWNYYGNPDDZOLB-DZGCQCFKSA-N
XLogP1.38
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
CID 130314162
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
CID 130317465
1-benzyltriazole-4-carbonyl chloride
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CID 118557524
(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233009
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
CID 159417985
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CID 158091336
1-benzyl-2-methyl-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]imidazole-4-carboxamide
CID 130316998
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CID 43060445
1-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide (CID 134201668) is 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide is C[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)N(C)c2nccnc21.
What is the InChIKey of 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide?
The InChIKey is TWNYYGNPDDZOLB-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-10-15(20(29)26(2)18-17(13)21-8-9-22-18)23-19(28)16-12-27(25-24-16)11-14-6-4-3-5-7-14/h3-9,12-13,15H,10-11H2,1-2H3,(H,23,28)/t13-,15+/m0/s1.
What are the key properties of 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide?
1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide is sourced from PubChem (CID 134201668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).