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

C30H20ClN3O3 — CID 51555918

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

(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 51555918) has the molecular formula C30H20ClN3O3 and a molecular weight of 505.96 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 51555918
• Molecular Formula: C30H20ClN3O3
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.12
• IUPAC Name: (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C30H20ClN3O3/c31-20-14-12-18(13-15-20)28(35)27-25-24(26-22-10-4-2-7-19(22)16-32-34(26)27)29(36)33(30(25)37)23-11-5-8-17-6-1-3-9-21(17)23/h1-16,24-27H/t24-,25+,26+,27-/m0/s1
• InChIKey: ZNANFPLECXFFTR-YAOOYPAMSA-N
• XLogP: 5.25
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 51555918) is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-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 (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12.

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

The InChIKey is ZNANFPLECXFFTR-YAOOYPAMSA-N. The full InChI is InChI=1S/C30H20ClN3O3/c31-20-14-12-18(13-15-20)28(35)27-25-24(26-22-10-4-2-7-19(22)16-32-34(26)27)29(36)33(30(25)37)23-11-5-8-17-6-1-3-9-21(17)23/h1-16,24-27H/t24-,25+,26+,27-/m0/s1.

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

(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-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 505.96 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-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 51555918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).