5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C21H20FN5O2 — CID 130317186

IUPAC5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@H](F)c2ccccc21
InChIInChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16?/m0/s1
InChIKeyAOYURWAVUZBUQP-VYRBHSGPSA-N
MW393.42 g/mol
LogP2.57
Rot. Bonds4

About 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130317186) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130317186
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@H](F)c2ccccc21
InChIInChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16?/m0/s1
InChIKeyAOYURWAVUZBUQP-VYRBHSGPSA-N
XLogP2.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130317186) is 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@H](F)c2ccccc21.
What is the InChIKey of 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is AOYURWAVUZBUQP-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16?/m0/s1.
What are the key properties of 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).