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

C22H18F2N4O3 — CID 130317331

IUPACN-[(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
SMILESC[C@H]1[C@H]2c3cc(F)cc(F)c3NC(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12
InChIInChI=1S/C22H18F2N4O3/c1-10-16-13-8-12(23)9-14(24)18(13)25-20(29)19(17(10)16)26-21(30)22-28-27-15(31-22)7-11-5-3-2-4-6-11/h2-6,8-10,16-17,19H,7H2,1H3,(H,25,29)(H,26,30)/t10-,16-,17-,19-/m0/s1
InChIKeyJARGWQKTYFINTN-NRGOMDOESA-N
MW424.41 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 130317331) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID130317331
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-[(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
SMILESC[C@H]1[C@H]2c3cc(F)cc(F)c3NC(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12
InChIInChI=1S/C22H18F2N4O3/c1-10-16-13-8-12(23)9-14(24)18(13)25-20(29)19(17(10)16)26-21(30)22-28-27-15(31-22)7-11-5-3-2-4-6-11/h2-6,8-10,16-17,19H,7H2,1H3,(H,25,29)(H,26,30)/t10-,16-,17-,19-/m0/s1
InChIKeyJARGWQKTYFINTN-NRGOMDOESA-N
XLogP3.04
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H]2c3cc(F)cc(F)c3NC(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is JARGWQKTYFINTN-NRGOMDOESA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-10-16-13-8-12(23)9-14(24)18(13)25-20(29)19(17(10)16)26-21(30)22-28-27-15(31-22)7-11-5-3-2-4-6-11/h2-6,8-10,16-17,19H,7H2,1H3,(H,25,29)(H,26,30)/t10-,16-,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130317331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).