4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C120H126Br4F2N20O12 — CID 165104045

About 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 165104045) has the molecular formula C120H126Br4F2N20O12 and a molecular weight of 2400.08 g/mol. Its IUPAC name is 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 165104045
• Molecular Formula: C120H126Br4F2N20O12
• Molecular Weight: 2400.08 g/mol
• Exact Mass: 2394.67
• IUPAC Name: 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C)C3)cc1.[2H]c1nn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c2c1CC(C)C)C[C@@H](C)N(C(=O)c1ccc(Br)c(C)c1)C3.[2H]c1nn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c2c1CC(C)C)C[C@H](C)N(C(=O)c1ccc(Br)c(C)c1)C3
• InChI: InChI=1S/2C30H31BrFN5O3.2C30H32BrN5O3/c2*1-16(2)12-23-26(32)34-37-25-15-35(29(39)20-8-11-24(31)17(3)13-20)18(4)14-22(25)30(40)36(28(23)37)21-9-6-19(7-10-21)27(38)33-5;2*1-17(2)12-22-15-33-36-26-16-34(29(38)21-8-11-25(31)18(3)13-21)19(4)14-24(26)30(39)35(28(22)36)23-9-6-20(7-10-23)27(37)32-5/h2*6-11,13,16,18H,12,14-15H2,1-5H3,(H,33,38);2*6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37)/t2*18-;2*19-/m1010/s1/i;;2*15D
• InChIKey: YVHLLOJRZZOWBW-CPFSEVLUSA-N
• XLogP: 19.08
• TPSA: 354.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.08
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 165104045) is 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@H](C)C3)cc1.[2H]c1nn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c2c1CC(C)C)C[C@@H](C)N(C(=O)c1ccc(Br)c(C)c1)C3.[2H]c1nn2c3c(c(=O)n(-c4ccc(C(=O)NC)cc4)c2c1CC(C)C)C[C@H](C)N(C(=O)c1ccc(Br)c(C)c1)C3.

What is the InChIKey of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is YVHLLOJRZZOWBW-CPFSEVLUSA-N. The full InChI is InChI=1S/2C30H31BrFN5O3.2C30H32BrN5O3/c2*1-16(2)12-23-26(32)34-37-25-15-35(29(39)20-8-11-24(31)17(3)13-20)18(4)14-22(25)30(40)36(28(23)37)21-9-6-19(7-10-21)27(38)33-5;2*1-17(2)12-22-15-33-36-26-16-34(29(38)21-8-11-25(31)18(3)13-21)19(4)14-24(26)30(39)35(28(22)36)23-9-6-20(7-10-23)27(37)32-5/h2*6-11,13,16,18H,12,14-15H2,1-5H3,(H,33,38);2*6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37)/t2*18-;2*19-/m1010/s1/i;;2*15D.

What are the key properties of 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 2400.08 g/mol, XLogP of 19.08, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 165104045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).