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

C26H18BrNO3 — CID 92846996

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

(15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 92846996) has the molecular formula C26H18BrNO3 and a molecular weight of 472.34 g/mol. Its IUPAC name is (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

• Compound Name: (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
• PubChem CID: 92846996
• Molecular Formula: C26H18BrNO3
• Molecular Weight: 472.34 g/mol
• Exact Mass: 471.05
• IUPAC Name: (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
• SMILES: Cc1cc(Br)ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C26H18BrNO3/c1-14-12-15(27)10-11-20(14)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-13,21-23H,1H3/t21?,22-,23-,26?/m1/s1
• InChIKey: SDZNYCYRXBDQDS-QQNJPBSNSA-N
• XLogP: 4.51
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.34
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The IUPAC name of (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 92846996) is (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

What is the SMILES notation for (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The canonical SMILES for (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is Cc1cc(Br)ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The InChIKey is SDZNYCYRXBDQDS-QQNJPBSNSA-N. The full InChI is InChI=1S/C26H18BrNO3/c1-14-12-15(27)10-11-20(14)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-13,21-23H,1H3/t21?,22-,23-,26?/m1/s1.

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

(15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 472.34 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 92846996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).