ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

C25H21N3O7 — CID 98072961

About ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (PubChem CID 98072961) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
• PubChem CID: 98072961
• Molecular Formula: C25H21N3O7
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.14
• IUPAC Name: ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C25H21N3O7/c1-2-34-25(31)12-6-8-14(9-7-12)27-23(29)18-16-11-17(19(18)24(27)30)22-20(16)21(26-35-22)13-4-3-5-15(10-13)28(32)33/h3-10,16-20,22H,2,11H2,1H3/t16-,17-,18+,19-,20-,22+/m0/s1
• InChIKey: OHAAUMHTNZXCHI-RAZXTWSVSA-N
• XLogP: 2.95
• TPSA: 128.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (CID 98072961) is ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

The InChIKey is OHAAUMHTNZXCHI-RAZXTWSVSA-N. The full InChI is InChI=1S/C25H21N3O7/c1-2-34-25(31)12-6-8-14(9-7-12)27-23(29)18-16-11-17(19(18)24(27)30)22-20(16)21(26-35-22)13-4-3-5-15(10-13)28(32)33/h3-10,16-20,22H,2,11H2,1H3/t16-,17-,18+,19-,20-,22+/m0/s1.

What are the key properties of ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?

ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate has a molecular weight of 475.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is sourced from PubChem (CID 98072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).