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

C21H14F2N4O3 — CID 130317343

IUPAC5-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
SMILESO=C(NC12C(=O)Nc3c(F)cc(F)cc3C3C1[C@@H]32)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H14F2N4O3/c22-10-7-11-14-15-16(14)21(15,20(29)24-17(11)12(23)8-10)25-18(28)19-27-26-13(30-19)6-9-4-2-1-3-5-9/h1-5,7-8,14-16H,6H2,(H,24,29)(H,25,28)/t14?,15-,16?,21?/m1/s1
InChIKeyPCYHRTZOEQSNEF-PPPPGJTESA-N
MW408.36 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 130317343) has the molecular formula C21H14F2N4O3 and a molecular weight of 408.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID130317343
Molecular FormulaC21H14F2N4O3
Molecular Weight408.36 g/mol
Exact Mass408.10
IUPAC Name5-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
SMILESO=C(NC12C(=O)Nc3c(F)cc(F)cc3C3C1[C@@H]32)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C21H14F2N4O3/c22-10-7-11-14-15-16(14)21(15,20(29)24-17(11)12(23)8-10)25-18(28)19-27-26-13(30-19)6-9-4-2-1-3-5-9/h1-5,7-8,14-16H,6H2,(H,24,29)(H,25,28)/t14?,15-,16?,21?/m1/s1
InChIKeyPCYHRTZOEQSNEF-PPPPGJTESA-N
XLogP2.40
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC12C(=O)Nc3c(F)cc(F)cc3C3C1[C@@H]32)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 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?
The InChIKey is PCYHRTZOEQSNEF-PPPPGJTESA-N. The full InChI is InChI=1S/C21H14F2N4O3/c22-10-7-11-14-15-16(14)21(15,20(29)24-17(11)12(23)8-10)25-18(28)19-27-26-13(30-19)6-9-4-2-1-3-5-9/h1-5,7-8,14-16H,6H2,(H,24,29)(H,25,28)/t14?,15-,16?,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130317343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).