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

C37H22BrN3O4 — CID 99715688

About (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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 99715688) has the molecular formula C37H22BrN3O4 and a molecular weight of 652.50 g/mol. Its IUPAC name is (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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: 99715688
• Molecular Formula: C37H22BrN3O4
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.08
• IUPAC Name: (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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=C1c2cccc3cccc(c23)C(=O)N1/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C37H22BrN3O4/c38-21-15-17-22(18-16-21)40-35(44)31-30-23-9-1-3-13-27(23)37(32(31)36(40)45,28-14-4-2-10-24(28)30)19-39-41-33(42)25-11-5-7-20-8-6-12-26(29(20)25)34(41)43/h1-19,30-32H/b39-19-/t30?,31-,32-,37?/m0/s1
• InChIKey: IPJXQOHOWAIAIU-ZOUAKGMSSA-N
• XLogP: 6.44
• TPSA: 87.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 99715688) is (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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=C1c2cccc3cccc(c23)C(=O)N1/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.

What is the InChIKey of (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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 IPJXQOHOWAIAIU-ZOUAKGMSSA-N. The full InChI is InChI=1S/C37H22BrN3O4/c38-21-15-17-22(18-16-21)40-35(44)31-30-23-9-1-3-13-27(23)37(32(31)36(40)45,28-14-4-2-10-24(28)30)19-39-41-33(42)25-11-5-7-20-8-6-12-26(29(20)25)34(41)43/h1-19,30-32H/b39-19-/t30?,31-,32-,37?/m0/s1.

What are the key properties of (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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 652.50 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(4-bromophenyl)-1-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)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 99715688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).