N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide

C21H16F2N4O3 — CID 130317222

IUPACN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H16F2N4O3/c22-11-7-13-12-9-14(12)18(19(28)24-17(13)15(23)8-11)25-20(29)21-27-26-16(30-21)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,24,28)(H,25,29)/t12-,14-,18-/m0/s1
InChIKeyWTKHWLYILLVLFG-YEWDVWPNSA-N
MW410.38 g/mol
LogP2.79
Rot. Bonds4

About N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide

N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130317222) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID130317222
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H16F2N4O3/c22-11-7-13-12-9-14(12)18(19(28)24-17(13)15(23)8-11)25-20(29)21-27-26-16(30-21)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,24,28)(H,25,29)/t12-,14-,18-/m0/s1
InChIKeyWTKHWLYILLVLFG-YEWDVWPNSA-N
XLogP2.79
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-[(4-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017911
N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
CID 134201633
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299231
N-{3-[4-(2-Fluorophenyl)piperazin-1-YL]propyl}-5-[(4-methylphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22432037
5-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 118557151
5-benzyl-N-(8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3,4-oxadiazole-2-carboxamide
CID 118557154
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
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
N-[(1S,1aS,2S,8bR)-5,7-difluoro-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide
CID 130317331
5-benzyl-N-[(1S,2S)-5,7-difluoro-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130317332
5-benzyl-N-[(4R)-9,11-difluoro-6-oxo-7-azatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130317343
5-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130317456

Frequently Asked Questions

What is the IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide (CID 130317222) is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide is O=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is WTKHWLYILLVLFG-YEWDVWPNSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c22-11-7-13-12-9-14(12)18(19(28)24-17(13)15(23)8-11)25-20(29)21-27-26-16(30-21)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,24,28)(H,25,29)/t12-,14-,18-/m0/s1.
What are the key properties of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide?
N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).