5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide

C20H17FN4O3 — CID 118557154

IUPAC5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NC1CCc2ccc(F)cc2NC1=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H17FN4O3/c21-14-8-6-13-7-9-15(18(26)23-16(13)11-14)22-19(27)20-25-24-17(28-20)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,27)(H,23,26)
InChIKeySFECLMMDMIWFFI-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.48
Rot. Bonds4

About 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 118557154) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID118557154
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NC1CCc2ccc(F)cc2NC1=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H17FN4O3/c21-14-8-6-13-7-9-15(18(26)23-16(13)11-14)22-19(27)20-25-24-17(28-20)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,27)(H,23,26)
InChIKeySFECLMMDMIWFFI-UHFFFAOYSA-N
XLogP2.48
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide (CID 118557154) is 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide is O=C(NC1CCc2ccc(F)cc2NC1=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is SFECLMMDMIWFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-14-8-6-13-7-9-15(18(26)23-16(13)11-14)22-19(27)20-25-24-17(28-20)10-12-4-2-1-3-5-12/h1-6,8,11,15H,7,9-10H2,(H,22,27)(H,23,26).
What are the key properties of 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 118557154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).