N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C28H31N3O8 — CID 163125410

About N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163125410) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

• Compound Name: N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• PubChem CID: 163125410
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
• SMILES: Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5CC(C4)c4ccc([NH+]([O-])O)c(=O)n4C5)c12)OC(C)(C)CC3
• InChI: InChI=1S/C28H31N3O8/c1-15-8-24(33)38-26-18-6-7-28(2,3)39-21(18)10-22(25(15)26)37-14-23(32)29-11-16-9-17(13-29)19-4-5-20(31(35)36)27(34)30(19)12-16/h4-5,8,10,16-17,31,35H,6-7,9,11-14H2,1-3H3
• InChIKey: DCMPTHYWARYTMJ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 138.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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 N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The IUPAC name of N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163125410) is N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

What is the SMILES notation for N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The canonical SMILES for N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CC5CC(C4)c4ccc([NH+]([O-])O)c(=O)n4C5)c12)OC(C)(C)CC3.

What is the InChIKey of N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

The InChIKey is DCMPTHYWARYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-15-8-24(33)38-26-18-6-7-28(2,3)39-21(18)10-22(25(15)26)37-14-23(32)29-11-16-9-17(13-29)19-4-5-20(31(35)36)27(34)30(19)12-16/h4-5,8,10,16-17,31,35H,6-7,9,11-14H2,1-3H3.

What are the key properties of N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?

N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 537.57 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163125410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).