(1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H19N3O5 — CID 41012190

About (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 41012190) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 41012190
• Molecular Formula: C27H19N3O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.13
• IUPAC Name: (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C27H19N3O5/c31-25(17-7-2-1-3-8-17)24-22-21(23-20-9-5-4-6-16(20)14-15-28(23)24)26(32)29(27(22)33)18-10-12-19(13-11-18)30(34)35/h1-15,21-24H/t21-,22+,23+,24+/m0/s1
• InChIKey: PEMXMCGQBYVHHF-OLKYXYMISA-N
• XLogP: 3.99
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 41012190) is (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

What is the InChIKey of (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is PEMXMCGQBYVHHF-OLKYXYMISA-N. The full InChI is InChI=1S/C27H19N3O5/c31-25(17-7-2-1-3-8-17)24-22-21(23-20-9-5-4-6-16(20)14-15-28(23)24)26(32)29(27(22)33)18-10-12-19(13-11-18)30(34)35/h1-15,21-24H/t21-,22+,23+,24+/m0/s1.

What are the key properties of (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 465.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 41012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).