(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H23N3O7 — CID 125429405

About (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 125429405) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 125429405
• Molecular Formula: C28H23N3O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.15
• IUPAC Name: (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2
• InChI: InChI=1S/C28H23N3O7/c32-26(29-13-17-10-19(15-29)23-8-9-24(31(35)36)28(34)30(23)14-17)16-37-20-6-7-21-22(18-4-2-1-3-5-18)12-27(33)38-25(21)11-20/h1-9,11-12,17,19H,10,13-16H2/t17-,19-/m0/s1
• InChIKey: XJDSZEAUPVRLPM-HKUYNNGSSA-N
• XLogP: 3.55
• TPSA: 124.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 125429405) is (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2.

What is the InChIKey of (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is XJDSZEAUPVRLPM-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H23N3O7/c32-26(29-13-17-10-19(15-29)23-8-9-24(31(35)36)28(34)30(23)14-17)16-37-20-6-7-21-22(18-4-2-1-3-5-18)12-27(33)38-25(21)11-20/h1-9,11-12,17,19H,10,13-16H2/t17-,19-/m0/s1.

What are the key properties of (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 513.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 125429405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).