ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C29H23BrCl2N2O6 — CID 97182418

About ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 97182418) has the molecular formula C29H23BrCl2N2O6 and a molecular weight of 646.32 g/mol. Its IUPAC name is ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 97182418
• Molecular Formula: C29H23BrCl2N2O6
• Molecular Weight: 646.32 g/mol
• Exact Mass: 644.01
• IUPAC Name: ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
• InChI: InChI=1S/C29H23BrCl2N2O6/c1-4-40-27(39)18-13(2)29(30)21-19(23(35)33(25(21)37)16-11-7-5-9-14(16)31)28(18,3)20-22(29)26(38)34(24(20)36)17-12-8-6-10-15(17)32/h5-12,19-22H,4H2,1-3H3/t19-,20-,21-,22-,28?,29?/m1/s1
• InChIKey: BDVCXCSXWQRPKZ-JIVPGHBPSA-N
• XLogP: 4.95
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.32
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 97182418) is ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

What is the SMILES notation for ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The canonical SMILES for ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.

What is the InChIKey of ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is BDVCXCSXWQRPKZ-JIVPGHBPSA-N. The full InChI is InChI=1S/C29H23BrCl2N2O6/c1-4-40-27(39)18-13(2)29(30)21-19(23(35)33(25(21)37)16-11-7-5-9-14(16)31)28(18,3)20-22(29)26(38)34(24(20)36)17-12-8-6-10-15(17)32/h5-12,19-22H,4H2,1-3H3/t19-,20-,21-,22-,28?,29?/m1/s1.

What are the key properties of ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 646.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 97182418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).