(1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C23H19N3O5 — CID 6582741

About (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6582741) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6582741
• Molecular Formula: C23H19N3O5
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.13
• IUPAC Name: (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C23H19N3O5/c1-12-7-8-15(26(30)31)11-17(12)25-22(28)18-19(23(25)29)21-16-6-4-3-5-14(16)9-10-24(21)20(18)13(2)27/h3-11,18-21H,1-2H3/t18-,19-,20-,21-/m1/s1
• InChIKey: NXDUPPXYZDNDIK-XRXFAXGQSA-N
• XLogP: 3.01
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	3.01
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,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6582741) is (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is NXDUPPXYZDNDIK-XRXFAXGQSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-12-7-8-15(26(30)31)11-17(12)25-22(28)18-19(23(25)29)21-16-6-4-3-5-14(16)9-10-24(21)20(18)13(2)27/h3-11,18-21H,1-2H3/t18-,19-,20-,21-/m1/s1.

What are the key properties of (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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 417.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-11-acetyl-14-(2-methyl-5-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 6582741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).