(1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C29H21N3O7 — CID 98456383

About (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98456383) has the molecular formula C29H21N3O7 and a molecular weight of 523.50 g/mol. Its IUPAC name is (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98456383
• Molecular Formula: C29H21N3O7
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.14
• IUPAC Name: (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C29H21N3O7/c33-27(18-6-8-19(9-7-18)32(36)37)26-24-23(25-20-4-2-1-3-17(20)11-12-30(25)26)28(34)31(29(24)35)14-16-5-10-21-22(13-16)39-15-38-21/h1-13,23-26H,14-15H2/t23-,24-,25+,26+/m0/s1
• InChIKey: FBISLLCKZFNMJC-QEGGNFSNSA-N
• XLogP: 3.72
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.72
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-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98456383) is (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

What is the InChIKey of (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

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

What are the key properties of (1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-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-(1,3-benzodioxol-5-ylmethyl)-11-(4-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 3.72, 5 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-(1,3-benzodioxol-5-ylmethyl)-11-(4-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 98456383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).