phenacyl 3-[(15R,19R)-1,8-dibromo-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

C33H21Br2NO5 — CID 40735479

About phenacyl 3-[(15R,19R)-1,8-dibromo-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

phenacyl 3-[(15R,19R)-1,8-dibromo-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 40735479) has the molecular formula C33H21Br2NO5 and a molecular weight of 671.34 g/mol. Its IUPAC name is phenacyl 3-[(15R,19R)-1,8-dibromo-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: phenacyl 3-[(15R,19R)-1,8-dibromo-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: 40735479
• Molecular Formula: C33H21Br2NO5
• Molecular Weight: 671.34 g/mol
• Exact Mass: 668.98
• IUPAC Name: phenacyl 3-[(15R,19R)-1,8-dibromo-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]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1)c1ccccc1
• InChI: InChI=1S/C33H21Br2NO5/c34-32-22-13-4-5-14-23(22)33(35,25-16-7-6-15-24(25)32)28-27(32)29(38)36(30(28)39)21-12-8-11-20(17-21)31(40)41-18-26(37)19-9-2-1-3-10-19/h1-17,27-28H,18H2/t27-,28-,32?,33?/m1/s1
• InChIKey: ZTPYPHNBYCTYCH-WPSKXCBGSA-N
• XLogP: 6.14
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.34
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[(15R,19R)-1,8-dibromo-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 phenacyl 3-[(15R,19R)-1,8-dibromo-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 40735479) is phenacyl 3-[(15R,19R)-1,8-dibromo-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 phenacyl 3-[(15R,19R)-1,8-dibromo-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 phenacyl 3-[(15R,19R)-1,8-dibromo-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]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1)c1ccccc1.

What is the InChIKey of phenacyl 3-[(15R,19R)-1,8-dibromo-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 ZTPYPHNBYCTYCH-WPSKXCBGSA-N. The full InChI is InChI=1S/C33H21Br2NO5/c34-32-22-13-4-5-14-23(22)33(35,25-16-7-6-15-24(25)32)28-27(32)29(38)36(30(28)39)21-12-8-11-20(17-21)31(40)41-18-26(37)19-9-2-1-3-10-19/h1-17,27-28H,18H2/t27-,28-,32?,33?/m1/s1.

What are the key properties of phenacyl 3-[(15R,19R)-1,8-dibromo-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?

phenacyl 3-[(15R,19R)-1,8-dibromo-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 671.34 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 3-[(15R,19R)-1,8-dibromo-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 40735479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).