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

C21H15Cl2N3O3 — CID 40893045

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

(1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 40893045) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is (1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-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,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 40893045
• Molecular Formula: C21H15Cl2N3O3
• Molecular Weight: 428.28 g/mol
• Exact Mass: 427.05
• IUPAC Name: (1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-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(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C21H15Cl2N3O3/c22-11-7-12(23)9-13(8-11)26-20(28)15-16(21(26)29)18(19(24)27)25-6-5-10-3-1-2-4-14(10)17(15)25/h1-9,15-18H,(H2,24,27)/t15-,16-,17-,18+/m0/s1
• InChIKey: NWANDGFJGLFONL-XLAORIBOSA-N
• XLogP: 2.99
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.28
LogP ≤ 5	2.99
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,12S,16S)-14-(3,5-dichlorophenyl)-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,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 40893045) is (1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-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,12S,16S)-14-(3,5-dichlorophenyl)-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,12S,16S)-14-(3,5-dichlorophenyl)-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(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is NWANDGFJGLFONL-XLAORIBOSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c22-11-7-12(23)9-13(8-11)26-20(28)15-16(21(26)29)18(19(24)27)25-6-5-10-3-1-2-4-14(10)17(15)25/h1-9,15-18H,(H2,24,27)/t15-,16-,17-,18+/m0/s1.

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

(1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-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 428.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-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 40893045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).