methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate

C25H21F3N2O9S — CID 162537361

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc2nc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C25H21F3N2O9S/c1-36-22(32)7-9-30(10-8-23(33)37-2)14-3-6-18-20(11-14)38-21-13-19(31)16-5-4-15(12-17(16)24(21)29-18)39-40(34,35)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3
InChIKeyAJFOAIANJHQARL-UHFFFAOYSA-N
MW582.51 g/mol
LogP3.61
Rot. Bonds9

About methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate

methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate (PubChem CID 162537361) has the molecular formula C25H21F3N2O9S and a molecular weight of 582.51 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate
PubChem CID162537361
Molecular FormulaC25H21F3N2O9S
Molecular Weight582.51 g/mol
Exact Mass582.09
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc2nc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C25H21F3N2O9S/c1-36-22(32)7-9-30(10-8-23(33)37-2)14-3-6-18-20(11-14)38-21-13-19(31)16-5-4-15(12-17(16)24(21)29-18)39-40(34,35)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3
InChIKeyAJFOAIANJHQARL-UHFFFAOYSA-N
XLogP3.61
TPSA142.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate (CID 162537361) is methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate is COC(=O)CCN(CCC(=O)OC)c1ccc2nc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)cc-3oc2c1.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate?
The InChIKey is AJFOAIANJHQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O9S/c1-36-22(32)7-9-30(10-8-23(33)37-2)14-3-6-18-20(11-14)38-21-13-19(31)16-5-4-15(12-17(16)24(21)29-18)39-40(34,35)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate has a molecular weight of 582.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-[5-oxo-2-(trifluoromethylsulfonyloxy)benzo[a]phenoxazin-9-yl]amino]propanoate is sourced from PubChem (CID 162537361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).