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

C29H23N3O5 — CID 93117014

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

(1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 93117014) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 93117014
• Molecular Formula: C29H23N3O5
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.16
• IUPAC Name: (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H23N3O5/c1-17(18-7-3-2-4-8-18)31-28(34)23-24(29(31)35)26(27(33)20-11-13-21(14-12-20)32(36)37)30-16-15-19-9-5-6-10-22(19)25(23)30/h2-17,23-26H,1H3/t17-,23+,24-,25+,26+/m1/s1
• InChIKey: BQRZUJOAIBJIQW-SPUCYACYSA-N
• XLogP: 4.55
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	4.55
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 (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 93117014) is (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-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 (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BQRZUJOAIBJIQW-SPUCYACYSA-N. The full InChI is InChI=1S/C29H23N3O5/c1-17(18-7-3-2-4-8-18)31-28(34)23-24(29(31)35)26(27(33)20-11-13-21(14-12-20)32(36)37)30-16-15-19-9-5-6-10-22(19)25(23)30/h2-17,23-26H,1H3/t17-,23+,24-,25+,26+/m1/s1.

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

(1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 493.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-11-(4-nitrobenzoyl)-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 93117014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).