(10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C31H21BrN2O3 — CID 6582698

About (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 6582698) has the molecular formula C31H21BrN2O3 and a molecular weight of 549.42 g/mol. Its IUPAC name is (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 6582698
• Molecular Formula: C31H21BrN2O3
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.07
• IUPAC Name: (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N21
• InChI: InChI=1S/C31H21BrN2O3/c32-21-15-12-20(13-16-21)29(35)28-27-26(25-17-14-19-7-2-4-10-23(19)33(25)28)30(36)34(31(27)37)24-11-5-8-18-6-1-3-9-22(18)24/h1-17,25-28H/t25-,26+,27-,28+/m1/s1
• InChIKey: SBLMFKBJYLQEAP-GCFVYEKYSA-N
• XLogP: 5.88
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 6582698) is (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N21.

What is the InChIKey of (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is SBLMFKBJYLQEAP-GCFVYEKYSA-N. The full InChI is InChI=1S/C31H21BrN2O3/c32-21-15-12-20(13-16-21)29(35)28-27-26(25-17-14-19-7-2-4-10-23(19)33(25)28)30(36)34(31(27)37)24-11-5-8-18-6-1-3-9-22(18)24/h1-17,25-28H/t25-,26+,27-,28+/m1/s1.

What are the key properties of (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 549.42 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-16-(4-bromobenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 6582698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).