(1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile

C23H19N3O2 — CID 124774207

About (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile

(1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile (PubChem CID 124774207) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
• PubChem CID: 124774207
• Molecular Formula: C23H19N3O2
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.15
• IUPAC Name: (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
• SMILES: Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@H]3C#N)c1
• InChI: InChI=1S/C23H19N3O2/c1-13-9-14(2)11-16(10-13)26-22(27)19-18(12-24)25-8-7-15-5-3-4-6-17(15)21(25)20(19)23(26)28/h3-11,18-21H,1-2H3/t18-,19-,20-,21-/m0/s1
• InChIKey: ZVGKWEKTPTUDPT-TUFLPTIASA-N
• XLogP: 3.34
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	3.34
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 (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?

The IUPAC name of (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile (CID 124774207) is (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile.

What is the SMILES notation for (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?

The canonical SMILES for (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@H]3C#N)c1.

What is the InChIKey of (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?

The InChIKey is ZVGKWEKTPTUDPT-TUFLPTIASA-N. The full InChI is InChI=1S/C23H19N3O2/c1-13-9-14(2)11-16(10-13)26-22(27)19-18(12-24)25-8-7-15-5-3-4-6-17(15)21(25)20(19)23(26)28/h3-11,18-21H,1-2H3/t18-,19-,20-,21-/m0/s1.

What are the key properties of (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?

(1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12R,16S)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile is sourced from PubChem (CID 124774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).