(1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C26H19N3O5 — CID 124779629

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

(1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 124779629) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 124779629
• Molecular Formula: C26H19N3O5
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.13
• IUPAC Name: (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4C(c5ccc([N+](=O)[O-])cc5)=NO[C@@H]34)[C@@H]2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C26H19N3O5/c30-25-20-18-12-19(24-22(18)23(27-34-24)14-6-8-16(9-7-14)29(32)33)21(20)26(31)28(25)17-10-5-13-3-1-2-4-15(13)11-17/h1-11,18-22,24H,12H2/t18-,19-,20+,21-,22-,24+/m1/s1
• InChIKey: PAIAUZTXCXMHPH-VCVMTHIISA-N
• XLogP: 3.92
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
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,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 124779629) is (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

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

The canonical SMILES for (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4C(c5ccc([N+](=O)[O-])cc5)=NO[C@@H]34)[C@@H]2C(=O)N1c1ccc2ccccc2c1.

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

The InChIKey is PAIAUZTXCXMHPH-VCVMTHIISA-N. The full InChI is InChI=1S/C26H19N3O5/c30-25-20-18-12-19(24-22(18)23(27-34-24)14-6-8-16(9-7-14)29(32)33)21(20)26(31)28(25)17-10-5-13-3-1-2-4-15(13)11-17/h1-11,18-22,24H,12H2/t18-,19-,20+,21-,22-,24+/m1/s1.

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

(1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 453.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7S,8S,12R)-10-naphthalen-2-yl-5-(4-nitrophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 124779629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).