bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane

C57H53F6N9O6 — CID 159287218

IUPACbis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane
SMILESC.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.O=C(N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H18F2N4O2.2C12H11F2NO.C10H9N3O2.CH4/c23-12-7-13-14-9-16(14)20(18(29)10-15(13)17(24)8-12)26-22(30)21-25-19(27-28-21)6-11-4-2-1-3-5-11;2*13-5-1-6-7-3-9(7)12(15)11(16)4-8(6)10(14)2-5;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5,7-8,14,16,20H,6,9-10H2,(H,26,30)(H,25,27,28);2*1-2,7,9,12H,3-4,15H2;1-5H,6H2,(H,14,15)(H,11,12,13);1H4/t14-,16?,20-;2*7-,9?,12-;;/m000../s1
InChIKeyKZQVPEUBDSNMGJ-IDHFQODUSA-N
MW1074.10 g/mol
LogP7.47
Rot. Bonds7

About bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane

bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane (PubChem CID 159287218) has the molecular formula C57H53F6N9O6 and a molecular weight of 1074.10 g/mol. Its IUPAC name is bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane.

Molecular Properties

Compound Namebis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane
PubChem CID159287218
Molecular FormulaC57H53F6N9O6
Molecular Weight1074.10 g/mol
Exact Mass1073.40
IUPAC Namebis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane
SMILESC.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.O=C(N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H18F2N4O2.2C12H11F2NO.C10H9N3O2.CH4/c23-12-7-13-14-9-16(14)20(18(29)10-15(13)17(24)8-12)26-22(30)21-25-19(27-28-21)6-11-4-2-1-3-5-11;2*13-5-1-6-7-3-9(7)12(15)11(16)4-8(6)10(14)2-5;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5,7-8,14,16,20H,6,9-10H2,(H,26,30)(H,25,27,28);2*1-2,7,9,12H,3-4,15H2;1-5H,6H2,(H,14,15)(H,11,12,13);1H4/t14-,16?,20-;2*7-,9?,12-;;/m000../s1
InChIKeyKZQVPEUBDSNMGJ-IDHFQODUSA-N
XLogP7.47
TPSA252.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.10
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane?
The IUPAC name of bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane (CID 159287218) is bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane.
What is the SMILES notation for bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane?
The canonical SMILES for bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane is C.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12.O=C(N[C@@H]1C(=O)Cc2c(F)cc(F)cc2[C@@H]2CC12)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane?
The InChIKey is KZQVPEUBDSNMGJ-IDHFQODUSA-N. The full InChI is InChI=1S/C22H18F2N4O2.2C12H11F2NO.C10H9N3O2.CH4/c23-12-7-13-14-9-16(14)20(18(29)10-15(13)17(24)8-12)26-22(30)21-25-19(27-28-21)6-11-4-2-1-3-5-11;2*13-5-1-6-7-3-9(7)12(15)11(16)4-8(6)10(14)2-5;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5,7-8,14,16,20H,6,9-10H2,(H,26,30)(H,25,27,28);2*1-2,7,9,12H,3-4,15H2;1-5H,6H2,(H,14,15)(H,11,12,13);1H4/t14-,16?,20-;2*7-,9?,12-;;/m000../s1.
What are the key properties of bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane?
bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane has a molecular weight of 1074.10 g/mol, XLogP of 7.47, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane is sourced from PubChem (CID 159287218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).