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

C27H21BrN2O3 — CID 26442687

About (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 26442687) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 26442687
• Molecular Formula: C27H21BrN2O3
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.07
• IUPAC Name: (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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/CCO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C27H21BrN2O3/c28-16-9-11-17(12-10-16)30-25(32)23-22-18-5-1-3-7-20(18)27(15-29-13-14-31,24(23)26(30)33)21-8-4-2-6-19(21)22/h1-12,15,22-24,31H,13-14H2/b29-15+/t22?,23-,24-,27?/m1/s1
• InChIKey: AEYFYHAONZYIHO-RPWIOUTHSA-N
• XLogP: 4.06
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 26442687) is (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-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/CCO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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 AEYFYHAONZYIHO-RPWIOUTHSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c28-16-9-11-17(12-10-16)30-25(32)23-22-18-5-1-3-7-20(18)27(15-29-13-14-31,24(23)26(30)33)21-8-4-2-6-19(21)22/h1-12,15,22-24,31H,13-14H2/b29-15+/t22?,23-,24-,27?/m1/s1.

What are the key properties of (15S,19R)-17-(4-bromophenyl)-1-(2-hydroxyethyliminomethyl)-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-(2-hydroxyethyliminomethyl)-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 501.38 g/mol, XLogP of 4.06, 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-(2-hydroxyethyliminomethyl)-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 26442687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).