(15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C31H22BrN3O2 — CID 126186216

About (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126186216) has the molecular formula C31H22BrN3O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126186216
• Molecular Formula: C31H22BrN3O2
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.09
• IUPAC Name: (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2C3c4ccccc4C(/C=N\Nc4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C31H22BrN3O2/c32-19-14-16-21(17-15-19)35-29(36)27-26-22-10-4-6-12-24(22)31(28(27)30(35)37,25-13-7-5-11-23(25)26)18-33-34-20-8-2-1-3-9-20/h1-18,26-28,34H/b33-18-/t26?,27-,28-,31?/m1/s1
• InChIKey: QRUIPDUHKXEXOK-KDKWXFRQSA-N
• XLogP: 6.10
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126186216) is (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(/C=N\Nc4ccccc4)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is QRUIPDUHKXEXOK-KDKWXFRQSA-N. The full InChI is InChI=1S/C31H22BrN3O2/c32-19-14-16-21(17-15-19)35-29(36)27-26-22-10-4-6-12-24(22)31(28(27)30(35)37,25-13-7-5-11-23(25)26)18-33-34-20-8-2-1-3-9-20/h1-18,26-28,34H/b33-18-/t26?,27-,28-,31?/m1/s1.

What are the key properties of (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 548.44 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-(4-bromophenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126186216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).