[[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate

C33H32BrF3N5O7P — CID 163384281

About [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate

[[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate (PubChem CID 163384281) has the molecular formula C33H32BrF3N5O7P and a molecular weight of 778.52 g/mol. Its IUPAC name is [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate.

Molecular Properties

• Compound Name: [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate
• PubChem CID: 163384281
• Molecular Formula: C33H32BrF3N5O7P
• Molecular Weight: 778.52 g/mol
• Exact Mass: 777.12
• IUPAC Name: [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate
• SMILES: C=C1Cc2c(n3ncc(CC4CC4)c3n(-c3ccc(C(=O)N(C)COP(=O)(OC)OC)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H32BrF3N5O7P/c1-19-13-25-28(17-40(19)31(44)22-9-12-27(34)26(15-22)33(35,36)37)42-29(23(16-38-42)14-20-5-6-20)41(32(25)45)24-10-7-21(8-11-24)30(43)39(2)18-49-50(46,47-3)48-4/h7-12,15-16,20H,1,5-6,13-14,17-18H2,2-4H3
• InChIKey: WWFGNERVPMTOLO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 124.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.52
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate (CID 163384281) is [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate.

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

The canonical SMILES for [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate is C=C1Cc2c(n3ncc(CC4CC4)c3n(-c3ccc(C(=O)N(C)COP(=O)(OC)OC)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is WWFGNERVPMTOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrF3N5O7P/c1-19-13-25-28(17-40(19)31(44)22-9-12-27(34)26(15-22)33(35,36)37)42-29(23(16-38-42)14-20-5-6-20)41(32(25)45)24-10-7-21(8-11-24)30(43)39(2)18-49-50(46,47-3)48-4/h7-12,15-16,20H,1,5-6,13-14,17-18H2,2-4H3.

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

[[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate has a molecular weight of 778.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methylidene-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl dimethyl phosphate is sourced from PubChem (CID 163384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).