5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H18FN5O2 — CID 118557054

IUPAC5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H18FN5O2/c21-14-8-6-13-7-9-15(19(27)23-16(13)11-14)22-20(28)18-24-17(25-26-18)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,28)(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyFEMKQRHEIBGSSY-HNNXBMFYSA-N
MW379.40 g/mol
LogP2.22
Rot. Bonds4

About 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557054) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID118557054
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H18FN5O2/c21-14-8-6-13-7-9-15(19(27)23-16(13)11-14)22-20(28)18-24-17(25-26-18)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,28)(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyFEMKQRHEIBGSSY-HNNXBMFYSA-N
XLogP2.22
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 118557054) is 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is FEMKQRHEIBGSSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-14-8-6-13-7-9-15(19(27)23-16(13)11-14)22-20(28)18-24-17(25-26-18)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,28)(H,23,27)(H,24,25,26)/t15-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).