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

C27H22BrNO4 — CID 1040827

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

(15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1040827) has the molecular formula C27H22BrNO4 and a molecular weight of 504.38 g/mol. Its IUPAC name is (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 1040827
• Molecular Formula: C27H22BrNO4
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.07
• IUPAC Name: (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C27H22BrNO4/c1-32-26(33-2)27-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)27)22-23(27)25(31)29(24(22)30)16-9-7-8-15(28)14-16/h3-14,21-23,26H,1-2H3/t21?,22-,23+,27?/m0/s1
• InChIKey: UOSMXVNYNTUYBS-XDJZYPBNSA-N
• XLogP: 4.62
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1040827) is (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12.

What is the InChIKey of (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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 UOSMXVNYNTUYBS-XDJZYPBNSA-N. The full InChI is InChI=1S/C27H22BrNO4/c1-32-26(33-2)27-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)27)22-23(27)25(31)29(24(22)30)16-9-7-8-15(28)14-16/h3-14,21-23,26H,1-2H3/t21?,22-,23+,27?/m0/s1.

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

(15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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 504.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-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 1040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).