cyclohexyl 3-[(15S,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

C31H25Br2NO4 — CID 7121270

About cyclohexyl 3-[(15S,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

cyclohexyl 3-[(15S,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 7121270) has the molecular formula C31H25Br2NO4 and a molecular weight of 635.35 g/mol. Its IUPAC name is cyclohexyl 3-[(15S,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: cyclohexyl 3-[(15S,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: 7121270
• Molecular Formula: C31H25Br2NO4
• Molecular Weight: 635.35 g/mol
• Exact Mass: 633.02
• IUPAC Name: cyclohexyl 3-[(15S,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(OC1CCCCC1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1
• InChI: InChI=1S/C31H25Br2NO4/c32-30-21-13-4-5-14-22(21)31(33,24-16-7-6-15-23(24)30)26-25(30)27(35)34(28(26)36)19-10-8-9-18(17-19)29(37)38-20-11-2-1-3-12-20/h4-10,13-17,20,25-26H,1-3,11-12H2/t25-,26+,30?,31?
• InChIKey: ZKWXITMHVRQZDU-KENYODAJSA-N
• XLogP: 6.59
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.35
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 cyclohexyl 3-[(15S,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 cyclohexyl 3-[(15S,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 7121270) is cyclohexyl 3-[(15S,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 cyclohexyl 3-[(15S,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 cyclohexyl 3-[(15S,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(OC1CCCCC1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1.

What is the InChIKey of cyclohexyl 3-[(15S,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 ZKWXITMHVRQZDU-KENYODAJSA-N. The full InChI is InChI=1S/C31H25Br2NO4/c32-30-21-13-4-5-14-22(21)31(33,24-16-7-6-15-23(24)30)26-25(30)27(35)34(28(26)36)19-10-8-9-18(17-19)29(37)38-20-11-2-1-3-12-20/h4-10,13-17,20,25-26H,1-3,11-12H2/t25-,26+,30?,31?.

What are the key properties of cyclohexyl 3-[(15S,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?

cyclohexyl 3-[(15S,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 635.35 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 3-[(15S,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 7121270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).