5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

C20H17FN6O3 — CID 130314179

IUPAC5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2C[C@@H]2c2nccnc21
InChIInChI=1S/C20H17FN6O3/c1-27-17-15(22-6-7-23-17)12-9-13(12)16(20(27)29)24-18(28)19-26-25-14(30-19)8-10-2-4-11(21)5-3-10/h2-7,12-13,16H,8-9H2,1H3,(H,24,28)/t12-,13+,16+/m0/s1
InChIKeyNPCQGTWRBXYYFJ-WOSRLPQWSA-N
MW408.39 g/mol
LogP1.47
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130314179) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130314179
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2C[C@@H]2c2nccnc21
InChIInChI=1S/C20H17FN6O3/c1-27-17-15(22-6-7-23-17)12-9-13(12)16(20(27)29)24-18(28)19-26-25-14(30-19)8-10-2-4-11(21)5-3-10/h2-7,12-13,16H,8-9H2,1H3,(H,24,28)/t12-,13+,16+/m0/s1
InChIKeyNPCQGTWRBXYYFJ-WOSRLPQWSA-N
XLogP1.47
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130314179) is 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2C[C@@H]2c2nccnc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NPCQGTWRBXYYFJ-WOSRLPQWSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-27-17-15(22-6-7-23-17)12-9-13(12)16(20(27)29)24-18(28)19-26-25-14(30-19)8-10-2-4-11(21)5-3-10/h2-7,12-13,16H,8-9H2,1H3,(H,24,28)/t12-,13+,16+/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130314179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).