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

C21H18F2N4O3 — CID 130317208

IUPAC5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H18F2N4O3/c1-11-7-13-9-14(22)10-15(23)18(13)25-19(28)17(11)24-20(29)21-27-26-16(30-21)8-12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3,(H,24,29)(H,25,28)/t11-,17+/m1/s1
InChIKeyJJSMFHGHTNUGRA-DIFFPNOSSA-N
MW412.40 g/mol
LogP2.87
Rot. Bonds4

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

5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130317208) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130317208
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H18F2N4O3/c1-11-7-13-9-14(22)10-15(23)18(13)25-19(28)17(11)24-20(29)21-27-26-16(30-21)8-12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3,(H,24,29)(H,25,28)/t11-,17+/m1/s1
InChIKeyJJSMFHGHTNUGRA-DIFFPNOSSA-N
XLogP2.87
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-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-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130317208) is 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-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-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1NC(=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is JJSMFHGHTNUGRA-DIFFPNOSSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-11-7-13-9-14(22)10-15(23)18(13)25-19(28)17(11)24-20(29)21-27-26-16(30-21)8-12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3,(H,24,29)(H,25,28)/t11-,17+/m1/s1.
What are the key properties of 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130317208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).