5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H24N3O7- — CID 163153536

About 5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-[hydroxy(oxido)amino]-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 163153536) has the molecular formula C28H24N3O7- and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-[hydroxy(oxido)amino]-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: 5-[hydroxy(oxido)amino]-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: 163153536
• Molecular Formula: C28H24N3O7-
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-[hydroxy(oxido)amino]-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)N1CC2CC(C1)c1ccc(N([O-])O)c(=O)n1C2
• InChI: InChI=1S/C28H24N3O7/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/h1-9,11-12,17,19,35H,10,13-16H2/q-1
• InChIKey: UXESDAZADUFMJQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(oxido)amino]-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 5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163153536) is 5-[hydroxy(oxido)amino]-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 5-[hydroxy(oxido)amino]-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 5-[hydroxy(oxido)amino]-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)N1CC2CC(C1)c1ccc(N([O-])O)c(=O)n1C2.

What is the InChIKey of 5-[hydroxy(oxido)amino]-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 UXESDAZADUFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3O7/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/h1-9,11-12,17,19,35H,10,13-16H2/q-1.

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

5-[hydroxy(oxido)amino]-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 514.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hydroxy(oxido)amino]-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 163153536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).