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

C34H26BrF3N6O4 — CID 163383886

IUPAC3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4noc(=O)n4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H26BrF3N6O4/c1-19-14-25-28(18-42(19)31(45)22-10-13-27(35)26(16-22)34(36,37)38)44-30(23(17-39-44)15-20-6-4-3-5-7-20)43(32(25)46)24-11-8-21(9-12-24)29-40-48-33(47)41(29)2/h3-13,16-17,19H,14-15,18H2,1-2H3/t19-/m0/s1
InChIKeyDAAUFJMTDSGJRM-IBGZPJMESA-N
MW719.52 g/mol
LogP5.80
Rot. Bonds5

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

3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 163383886) has the molecular formula C34H26BrF3N6O4 and a molecular weight of 719.52 g/mol. Its IUPAC name is 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID163383886
Molecular FormulaC34H26BrF3N6O4
Molecular Weight719.52 g/mol
Exact Mass718.12
IUPAC Name3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4noc(=O)n4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H26BrF3N6O4/c1-19-14-25-28(18-42(19)31(45)22-10-13-27(35)26(16-22)34(36,37)38)44-30(23(17-39-44)15-20-6-4-3-5-7-20)43(32(25)46)24-11-8-21(9-12-24)29-40-48-33(47)41(29)2/h3-13,16-17,19H,14-15,18H2,1-2H3/t19-/m0/s1
InChIKeyDAAUFJMTDSGJRM-IBGZPJMESA-N
XLogP5.80
TPSA107.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one (CID 163383886) is 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one is C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4noc(=O)n4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is DAAUFJMTDSGJRM-IBGZPJMESA-N. The full InChI is InChI=1S/C34H26BrF3N6O4/c1-19-14-25-28(18-42(19)31(45)22-10-13-27(35)26(16-22)34(36,37)38)44-30(23(17-39-44)15-20-6-4-3-5-7-20)43(32(25)46)24-11-8-21(9-12-24)29-40-48-33(47)41(29)2/h3-13,16-17,19H,14-15,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one?
3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 719.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163383886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).