5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

C21H19N5O3 — CID 130313942

IUPAC5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)[C@H]2C[C@H]2c2cccnc21
InChIInChI=1S/C21H19N5O3/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14-,15-,17-/m0/s1
InChIKeyKLYXLEYTHGJZIC-ZOBUZTSGSA-N
MW389.42 g/mol
LogP1.93
Rot. Bonds4

About 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130313942) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130313942
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)[C@H]2C[C@H]2c2cccnc21
InChIInChI=1S/C21H19N5O3/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14-,15-,17-/m0/s1
InChIKeyKLYXLEYTHGJZIC-ZOBUZTSGSA-N
XLogP1.93
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-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-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130313942) is 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)[C@H]2C[C@H]2c2cccnc21.
What is the InChIKey of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KLYXLEYTHGJZIC-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14-,15-,17-/m0/s1.
What are the key properties of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130313942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).