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

C31H20Cl2N2O2 — CID 98048831

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

(15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 98048831) has the molecular formula C31H20Cl2N2O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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: (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 98048831
• Molecular Formula: C31H20Cl2N2O2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.09
• IUPAC Name: (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/c2cccc(Cl)c2)c2ccccc21
• InChI: InChI=1S/C31H20Cl2N2O2/c32-18-8-7-9-19(16-18)34-17-31-22-12-3-1-10-20(22)26(21-11-2-4-13-23(21)31)27-28(31)30(37)35(29(27)36)25-15-6-5-14-24(25)33/h1-17,26-28H/b34-17+/t26?,27-,28-,31?/m0/s1
• InChIKey: QGSWCSRWRQAZRM-XXNDKHHBSA-N
• XLogP: 6.95
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 98048831) is (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/c2cccc(Cl)c2)c2ccccc21.

What is the InChIKey of (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 QGSWCSRWRQAZRM-XXNDKHHBSA-N. The full InChI is InChI=1S/C31H20Cl2N2O2/c32-18-8-7-9-19(16-18)34-17-31-22-12-3-1-10-20(22)26(21-11-2-4-13-23(21)31)27-28(31)30(37)35(29(27)36)25-15-6-5-14-24(25)33/h1-17,26-28H/b34-17+/t26?,27-,28-,31?/m0/s1.

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

(15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 523.42 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(2-chlorophenyl)-1-[(3-chlorophenyl)iminomethyl]-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 98048831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).