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

C21H16ClN3O3 — CID 2014481

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

(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 2014481) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 2014481
• Molecular Formula: C21H16ClN3O3
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.09
• IUPAC Name: (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: NC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C21H16ClN3O3/c22-12-5-3-6-13(10-12)25-20(27)15-16(21(25)28)18(19(23)26)24-9-8-11-4-1-2-7-14(11)17(15)24/h1-10,15-18H,(H2,23,26)/t15-,16+,17-,18+/m0/s1
• InChIKey: NBZXKTVPBMDRLV-XWTMOSNGSA-N
• XLogP: 2.34
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	2.34
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 (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 2014481) is (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

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

The canonical SMILES for (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is NC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is NBZXKTVPBMDRLV-XWTMOSNGSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-12-5-3-6-13(10-12)25-20(27)15-16(21(25)28)18(19(23)26)24-9-8-11-4-1-2-7-14(11)17(15)24/h1-10,15-18H,(H2,23,26)/t15-,16+,17-,18+/m0/s1.

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

(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 2014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).