[2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C33H22BrNO5 — CID 1216617

About [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 1216617) has the molecular formula C33H22BrNO5 and a molecular weight of 592.45 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• PubChem CID: 1216617
• Molecular Formula: C33H22BrNO5
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.07
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• SMILES: O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccc(Br)cc1
• InChI: InChI=1S/C33H22BrNO5/c34-20-14-12-18(13-15-20)26(36)17-40-33(39)19-6-5-7-21(16-19)35-31(37)29-27-22-8-1-2-9-23(22)28(30(29)32(35)38)25-11-4-3-10-24(25)27/h1-16,27-30H,17H2/t27?,28?,29-,30-/m0/s1
• InChIKey: WYLWVUVKMDXOBM-AGTZKDDFSA-N
• XLogP: 5.89
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 1216617) is [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The InChIKey is WYLWVUVKMDXOBM-AGTZKDDFSA-N. The full InChI is InChI=1S/C33H22BrNO5/c34-20-14-12-18(13-15-20)26(36)17-40-33(39)19-6-5-7-21(16-19)35-31(37)29-27-22-8-1-2-9-23(22)28(30(29)32(35)38)25-11-4-3-10-24(25)27/h1-16,27-30H,17H2/t27?,28?,29-,30-/m0/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

[2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 592.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 1216617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).