[4-[(15S,19S)-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]-2-nitrophenyl] acetate

C26H16Br2N2O6 — CID 126059805

About [4-[(15S,19S)-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]-2-nitrophenyl] acetate

[4-[(15S,19S)-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]-2-nitrophenyl] acetate (PubChem CID 126059805) has the molecular formula C26H16Br2N2O6 and a molecular weight of 612.23 g/mol. Its IUPAC name is [4-[(15S,19S)-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]-2-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [4-[(15S,19S)-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]-2-nitrophenyl] acetate
• PubChem CID: 126059805
• Molecular Formula: C26H16Br2N2O6
• Molecular Weight: 612.23 g/mol
• Exact Mass: 609.94
• IUPAC Name: [4-[(15S,19S)-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]-2-nitrophenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16Br2N2O6/c1-13(31)36-20-11-10-14(12-19(20)30(34)35)29-23(32)21-22(24(29)33)26(28)16-7-3-2-6-15(16)25(21,27)17-8-4-5-9-18(17)26/h2-12,21-22H,1H3/t21-,22-,25?,26?/m0/s1
• InChIKey: CIFMRFXPQRYHLE-FPMFRTRJSA-N
• XLogP: 4.93
• TPSA: 106.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.23
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(15S,19S)-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]-2-nitrophenyl] acetate?

The IUPAC name of [4-[(15S,19S)-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]-2-nitrophenyl] acetate (CID 126059805) is [4-[(15S,19S)-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]-2-nitrophenyl] acetate.

What is the SMILES notation for [4-[(15S,19S)-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]-2-nitrophenyl] acetate?

The canonical SMILES for [4-[(15S,19S)-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]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1[N+](=O)[O-].

What is the InChIKey of [4-[(15S,19S)-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]-2-nitrophenyl] acetate?

The InChIKey is CIFMRFXPQRYHLE-FPMFRTRJSA-N. The full InChI is InChI=1S/C26H16Br2N2O6/c1-13(31)36-20-11-10-14(12-19(20)30(34)35)29-23(32)21-22(24(29)33)26(28)16-7-3-2-6-15(16)25(21,27)17-8-4-5-9-18(17)26/h2-12,21-22H,1H3/t21-,22-,25?,26?/m0/s1.

What are the key properties of [4-[(15S,19S)-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]-2-nitrophenyl] acetate?

[4-[(15S,19S)-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]-2-nitrophenyl] acetate has a molecular weight of 612.23 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(15S,19S)-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]-2-nitrophenyl] acetate is sourced from PubChem (CID 126059805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).