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

C21H16N4O5 — CID 40599582

About (1R,11R,12S,16S)-14-(3-nitrophenyl)-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-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 40599582) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is (1R,11R,12S,16S)-14-(3-nitrophenyl)-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-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 40599582
• Molecular Formula: C21H16N4O5
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.11
• IUPAC Name: (1R,11R,12S,16S)-14-(3-nitrophenyl)-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([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C21H16N4O5/c22-19(26)18-16-15(17-14-7-2-1-4-11(14)8-9-23(17)18)20(27)24(21(16)28)12-5-3-6-13(10-12)25(29)30/h1-10,15-18H,(H2,22,26)/t15-,16-,17-,18+/m0/s1
• InChIKey: OEFLGVMKOKDVDW-XLAORIBOSA-N
• XLogP: 1.60
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12S,16S)-14-(3-nitrophenyl)-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-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 40599582) is (1R,11R,12S,16S)-14-(3-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-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([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is OEFLGVMKOKDVDW-XLAORIBOSA-N. The full InChI is InChI=1S/C21H16N4O5/c22-19(26)18-16-15(17-14-7-2-1-4-11(14)8-9-23(17)18)20(27)24(21(16)28)12-5-3-6-13(10-12)25(29)30/h1-10,15-18H,(H2,22,26)/t15-,16-,17-,18+/m0/s1.

What are the key properties of (1R,11R,12S,16S)-14-(3-nitrophenyl)-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-nitrophenyl)-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 404.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,16S)-14-(3-nitrophenyl)-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 40599582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).