5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide

C28H33N7O2 — CID 175799833

IUPAC5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(n2nc(C(N)=O)nc2Cc2ccccc2)CCc2ccc(N3CCN4CCC3CC4)cc21
InChIInChI=1S/C28H33N7O2/c1-32-24-18-22(34-16-15-33-13-11-21(34)12-14-33)9-7-20(24)8-10-23(28(32)37)35-25(30-27(31-35)26(29)36)17-19-5-3-2-4-6-19/h2-7,9,18,21,23H,8,10-17H2,1H3,(H2,29,36)
InChIKeyRLKMFOYRZCNTBF-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.40
Rot. Bonds5

About 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide

5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 175799833) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID175799833
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(n2nc(C(N)=O)nc2Cc2ccccc2)CCc2ccc(N3CCN4CCC3CC4)cc21
InChIInChI=1S/C28H33N7O2/c1-32-24-18-22(34-16-15-33-13-11-21(34)12-14-33)9-7-20(24)8-10-23(28(32)37)35-25(30-27(31-35)26(29)36)17-19-5-3-2-4-6-19/h2-7,9,18,21,23H,8,10-17H2,1H3,(H2,29,36)
InChIKeyRLKMFOYRZCNTBF-UHFFFAOYSA-N
XLogP2.40
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 170651034
5-benzyl-N-[(3R)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153276717
5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 170651048
5-benzyl-N-(1-methylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692844
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
CID 159109154
2-[2-(3-chlorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]-N,N-dimethylacetamide
CID 51352798
benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 136814405
2-[4-(2-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]acetamide
CID 16672546
N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide
CID 166155739
(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 157435540
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 175799833) is 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)C(n2nc(C(N)=O)nc2Cc2ccccc2)CCc2ccc(N3CCN4CCC3CC4)cc21.
What is the InChIKey of 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RLKMFOYRZCNTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-32-24-18-22(34-16-15-33-13-11-21(34)12-14-33)9-7-20(24)8-10-23(28(32)37)35-25(30-27(31-35)26(29)36)17-19-5-3-2-4-6-19/h2-7,9,18,21,23H,8,10-17H2,1H3,(H2,29,36).
What are the key properties of 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide?
5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[8-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175799833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).