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

C30H32BrN5O3 — CID 164953433

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-[(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 (PubChem CID 164953433) has the molecular formula C30H32BrN5O3 and a molecular weight of 591.53 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.

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
• PubChem CID: 164953433
• Molecular Formula: C30H32BrN5O3
• Molecular Weight: 591.53 g/mol
• Exact Mass: 590.18
• 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
• SMILES: [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/C30H32BrN5O3/c1-17(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/h6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37)/t19-/m0/s1/i15D
• InChIKey: ZUVMFUVABOQFRN-OUOXACBNSA-N
• XLogP: 4.70
• TPSA: 88.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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?

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 (CID 164953433) 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.

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?

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 is [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?

The InChIKey is ZUVMFUVABOQFRN-OUOXACBNSA-N. The full InChI is InChI=1S/C30H32BrN5O3/c1-17(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/h6-11,13,15,17,19H,12,14,16H2,1-5H3,(H,32,37)/t19-/m0/s1/i15D.

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-[(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 has a molecular weight of 591.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 164953433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).