(10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C20H22N2O3 — CID 51451863

About (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51451863) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 51451863
• Molecular Formula: C20H22N2O3
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.16
• IUPAC Name: (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: Cc1ccc2c(c1)C=C[C@@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21
• InChI: InChI=1S/C20H22N2O3/c1-10-5-7-12-11(9-10)6-8-13-14-15(19(25)21-18(14)24)16(22(12)13)17(23)20(2,3)4/h5-9,13-16H,1-4H3,(H,21,24,25)/t13-,14-,15+,16+/m1/s1
• InChIKey: HSFCFAYTHGBKHB-WCVJEAGWSA-N
• XLogP: 2.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
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,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51451863) is (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-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,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is Cc1ccc2c(c1)C=C[C@@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21.

What is the InChIKey of (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is HSFCFAYTHGBKHB-WCVJEAGWSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-10-5-7-12-11(9-10)6-8-13-14-15(19(25)21-18(14)24)16(22(12)13)17(23)20(2,3)4/h5-9,13-16H,1-4H3,(H,21,24,25)/t13-,14-,15+,16+/m1/s1.

What are the key properties of (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 338.41 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15S,16S)-16-(2,2-dimethylpropanoyl)-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51451863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).