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

C22H20F2N4O3 — CID 130317330

IUPAC5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)C(=O)Nc2c(F)cc(F)cc2[C@@H]1C
InChIInChI=1S/C22H20F2N4O3/c1-11-12(2)18(20(29)26-19-15(11)9-14(23)10-16(19)24)25-21(30)22-28-27-17(31-22)8-13-6-4-3-5-7-13/h3-7,9-12,18H,8H2,1-2H3,(H,25,30)(H,26,29)/t11-,12+,18+/m1/s1
InChIKeyKOHOQEVCMUWKGK-SOZUMNATSA-N
MW426.42 g/mol
LogP3.43
Rot. Bonds4

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

5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130317330) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130317330
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)C(=O)Nc2c(F)cc(F)cc2[C@@H]1C
InChIInChI=1S/C22H20F2N4O3/c1-11-12(2)18(20(29)26-19-15(11)9-14(23)10-16(19)24)25-21(30)22-28-27-17(31-22)8-13-6-4-3-5-7-13/h3-7,9-12,18H,8H2,1-2H3,(H,25,30)(H,26,29)/t11-,12+,18+/m1/s1
InChIKeyKOHOQEVCMUWKGK-SOZUMNATSA-N
XLogP3.43
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130317330) is 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-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-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2nnc(Cc3ccccc3)o2)C(=O)Nc2c(F)cc(F)cc2[C@@H]1C.
What is the InChIKey of 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KOHOQEVCMUWKGK-SOZUMNATSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-11-12(2)18(20(29)26-19-15(11)9-14(23)10-16(19)24)25-21(30)22-28-27-17(31-22)8-13-6-4-3-5-7-13/h3-7,9-12,18H,8H2,1-2H3,(H,25,30)(H,26,29)/t11-,12+,18+/m1/s1.
What are the key properties of 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S,4S,5R)-7,9-difluoro-4,5-dimethyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130317330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).