1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide

C21H19F2N5O2 — CID 130317465

IUPAC1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C21H19F2N5O2/c1-12-7-17(20(29)25-19-15(12)8-14(22)9-16(19)23)24-21(30)18-11-28(27-26-18)10-13-5-3-2-4-6-13/h2-6,8-9,11-12,17H,7,10H2,1H3,(H,24,30)(H,25,29)/t12-,17+/m0/s1
InChIKeyMTHCELGWUCFSKC-YVEFUNNKSA-N
MW411.41 g/mol
LogP2.85
Rot. Bonds4

About 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide

1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide (PubChem CID 130317465) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
PubChem CID130317465
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C21H19F2N5O2/c1-12-7-17(20(29)25-19-15(12)8-14(22)9-16(19)23)24-21(30)18-11-28(27-26-18)10-13-5-3-2-4-6-13/h2-6,8-9,11-12,17H,7,10H2,1H3,(H,24,30)(H,25,29)/t12-,17+/m0/s1
InChIKeyMTHCELGWUCFSKC-YVEFUNNKSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide?
The IUPAC name of 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) is 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide is C[C@H]1C[C@@H](NC(=O)c2cn(Cc3ccccc3)nn2)C(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide?
The InChIKey is MTHCELGWUCFSKC-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-12-7-17(20(29)25-19-15(12)8-14(22)9-16(19)23)24-21(30)18-11-28(27-26-18)10-13-5-3-2-4-6-13/h2-6,8-9,11-12,17H,7,10H2,1H3,(H,24,30)(H,25,29)/t12-,17+/m0/s1.
What are the key properties of 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide?
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 130317465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).