(1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C29H21N3O7 — CID 98453804

About (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98453804) has the molecular formula C29H21N3O7 and a molecular weight of 523.50 g/mol. Its IUPAC name is (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-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,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98453804
• Molecular Formula: C29H21N3O7
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.14
• IUPAC Name: (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C29H21N3O7/c33-27(17-5-3-6-19(14-17)32(36)37)26-24-23(25-20-7-2-1-4-16(20)10-11-30(25)26)28(34)31(29(24)35)18-8-9-21-22(15-18)39-13-12-38-21/h1-11,14-15,23-26H,12-13H2/t23-,24-,25+,26+/m0/s1
• InChIKey: KHYVHZYUPFJALG-QEGGNFSNSA-N
• XLogP: 3.76
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-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,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98453804) is (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-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,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-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,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

What is the InChIKey of (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is KHYVHZYUPFJALG-QEGGNFSNSA-N. The full InChI is InChI=1S/C29H21N3O7/c33-27(17-5-3-6-19(14-17)32(36)37)26-24-23(25-20-7-2-1-4-16(20)10-11-30(25)26)28(34)31(29(24)35)18-8-9-21-22(15-18)39-13-12-38-21/h1-11,14-15,23-26H,12-13H2/t23-,24-,25+,26+/m0/s1.

What are the key properties of (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 523.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98453804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).