3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one

C31H26BrF3N6O4 — CID 163384250

About 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one

3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one (PubChem CID 163384250) has the molecular formula C31H26BrF3N6O4 and a molecular weight of 683.49 g/mol. Its IUPAC name is 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one
• PubChem CID: 163384250
• Molecular Formula: C31H26BrF3N6O4
• Molecular Weight: 683.49 g/mol
• Exact Mass: 682.12
• IUPAC Name: 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one
• SMILES: C[C@H]1Cc2c(n3ncc(CC4CC4)c3n(-c3ccc(-c4nc(=O)on4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H26BrF3N6O4/c1-16-11-22-25(15-39(16)28(42)19-7-10-24(32)23(13-19)31(33,34)35)41-27(20(14-36-41)12-17-3-4-17)40(29(22)43)21-8-5-18(6-9-21)26-37-30(44)45-38(26)2/h5-10,13-14,16-17H,3-4,11-12,15H2,1-2H3/t16-/m0/s1
• InChIKey: VQXHUJZJRCVSMF-INIZCTEOSA-N
• XLogP: 5.16
• TPSA: 107.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one (CID 163384250) is 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one is C[C@H]1Cc2c(n3ncc(CC4CC4)c3n(-c3ccc(-c4nc(=O)on4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one?

The InChIKey is VQXHUJZJRCVSMF-INIZCTEOSA-N. The full InChI is InChI=1S/C31H26BrF3N6O4/c1-16-11-22-25(15-39(16)28(42)19-7-10-24(32)23(13-19)31(33,34)35)41-27(20(14-36-41)12-17-3-4-17)40(29(22)43)21-8-5-18(6-9-21)26-37-30(44)45-38(26)2/h5-10,13-14,16-17H,3-4,11-12,15H2,1-2H3/t16-/m0/s1.

What are the key properties of 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one?

3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 683.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163384250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).