13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C21H19BrCl2N4O5 — CID 4116330

About 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4116330) has the molecular formula C21H19BrCl2N4O5 and a molecular weight of 558.22 g/mol. Its IUPAC name is 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4116330
• Molecular Formula: C21H19BrCl2N4O5
• Molecular Weight: 558.22 g/mol
• Exact Mass: 555.99
• IUPAC Name: 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: Cc1cccc(C2C3=CCn4c(=O)n(C)c(=O)n4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O
• InChI: InChI=1S/C21H19BrCl2N4O5/c1-10-4-3-5-12(15(10)29)14-11-6-7-27-18(32)25(2)19(33)28(27)13(11)8-20(23)16(30)26(9-22)17(31)21(14,20)24/h3-6,13-14,29H,7-9H2,1-2H3
• InChIKey: MLWWLQCDBTURKS-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.22
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4116330) is 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cc1cccc(C2C3=CCn4c(=O)n(C)c(=O)n4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O.

What is the InChIKey of 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is MLWWLQCDBTURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4O5/c1-10-4-3-5-12(15(10)29)14-11-6-7-27-18(32)25(2)19(33)28(27)13(11)8-20(23)16(30)26(9-22)17(31)21(14,20)24/h3-6,13-14,29H,7-9H2,1-2H3.

What are the key properties of 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 558.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4116330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).