(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C24H14BrCl2NO2 — CID 41168285

About (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 41168285) has the molecular formula C24H14BrCl2NO2 and a molecular weight of 499.19 g/mol. Its IUPAC name is (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 41168285
• Molecular Formula: C24H14BrCl2NO2
• Molecular Weight: 499.19 g/mol
• Exact Mass: 496.96
• IUPAC Name: (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H14BrCl2NO2/c25-24-14-8-3-1-6-12(14)18(13-7-2-4-9-15(13)24)19-20(24)23(30)28(22(19)29)17-11-5-10-16(26)21(17)27/h1-11,18-20H/t18?,19-,20+,24?/m1/s1
• InChIKey: JMEJJQDUEJYVOJ-ZUKXXSLGSA-N
• XLogP: 5.90
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.19
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 41168285) is (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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)-1-bromo-17-(2,3-dichlorophenyl)-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)-1-bromo-17-(2,3-dichlorophenyl)-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(Br)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1Cl.

What is the InChIKey of (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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 JMEJJQDUEJYVOJ-ZUKXXSLGSA-N. The full InChI is InChI=1S/C24H14BrCl2NO2/c25-24-14-8-3-1-6-12(14)18(13-7-2-4-9-15(13)24)19-20(24)23(30)28(22(19)29)17-11-5-10-16(26)21(17)27/h1-11,18-20H/t18?,19-,20+,24?/m1/s1.

What are the key properties of (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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 499.19 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-1-bromo-17-(2,3-dichlorophenyl)-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 41168285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).