(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C26H18Br2N2O4 — CID 124784835

About (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 124784835) has the molecular formula C26H18Br2N2O4 and a molecular weight of 582.25 g/mol. Its IUPAC name is (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

• Compound Name: (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
• PubChem CID: 124784835
• Molecular Formula: C26H18Br2N2O4
• Molecular Weight: 582.25 g/mol
• Exact Mass: 579.96
• IUPAC Name: (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2[C@@H]31
• InChI: InChI=1S/C26H18Br2N2O4/c27-11-1-5-13(6-2-11)29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-7-3-12(28)4-8-14/h1-10,15-22H/t15-,16+,17-,18-,19+,20-,21+,22-/m0/s1
• InChIKey: AQDMHFPEUBJVAL-MMPLWAHZSA-N
• XLogP: 4.18
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.25
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The IUPAC name of (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 124784835) is (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

What is the SMILES notation for (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The canonical SMILES for (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2[C@@H]31.

What is the InChIKey of (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The InChIKey is AQDMHFPEUBJVAL-MMPLWAHZSA-N. The full InChI is InChI=1S/C26H18Br2N2O4/c27-11-1-5-13(6-2-11)29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-7-3-12(28)4-8-14/h1-10,15-22H/t15-,16+,17-,18-,19+,20-,21+,22-/m0/s1.

What are the key properties of (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 582.25 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 124784835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).