(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H17ClN4O5 — CID 98453855

About (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98453855) has the molecular formula C26H17ClN4O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98453855
• Molecular Formula: C26H17ClN4O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.09
• IUPAC Name: (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C26H17ClN4O5/c27-16-10-8-14(9-11-16)24(32)23-21-20(22-19-7-2-1-4-15(19)13-28-30(22)23)25(33)29(26(21)34)17-5-3-6-18(12-17)31(35)36/h1-13,20-23H/t20-,21-,22-,23+/m0/s1
• InChIKey: CRGUNCJDWJDPDE-CWBXHPNXSA-N
• XLogP: 4.01
• TPSA: 113.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98453855) is (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12.

What is the InChIKey of (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is CRGUNCJDWJDPDE-CWBXHPNXSA-N. The full InChI is InChI=1S/C26H17ClN4O5/c27-16-10-8-14(9-11-16)24(32)23-21-20(22-19-7-2-1-4-15(19)13-28-30(22)23)25(33)29(26(21)34)17-5-3-6-18(12-17)31(35)36/h1-13,20-23H/t20-,21-,22-,23+/m0/s1.

What are the key properties of (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 500.90 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98453855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).