methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate

C23H16BrF3N2O4 — CID 138976967

IUPACmethyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)N2c3cccc(Br)c3C=C[C@H]2O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H16BrF3N2O4/c1-28-16-8-4-3-6-13(16)22(21(28)31)18(20(30)32-2)19(23(25,26)27)29-15-9-5-7-14(24)12(15)10-11-17(29)33-22/h3-11,17H,1-2H3/t17-,22+/m1/s1
InChIKeyKOLMJAMXTAXLPS-VGSWGCGISA-N
MW521.29 g/mol
LogP4.50
Rot. Bonds1

About methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate

methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate (PubChem CID 138976967) has the molecular formula C23H16BrF3N2O4 and a molecular weight of 521.29 g/mol. Its IUPAC name is methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
PubChem CID138976967
Molecular FormulaC23H16BrF3N2O4
Molecular Weight521.29 g/mol
Exact Mass520.02
IUPAC Namemethyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)N2c3cccc(Br)c3C=C[C@H]2O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H16BrF3N2O4/c1-28-16-8-4-3-6-13(16)22(21(28)31)18(20(30)32-2)19(23(25,26)27)29-15-9-5-7-14(24)12(15)10-11-17(29)33-22/h3-11,17H,1-2H3/t17-,22+/m1/s1
InChIKeyKOLMJAMXTAXLPS-VGSWGCGISA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
The IUPAC name of methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate (CID 138976967) is methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
The canonical SMILES for methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate is COC(=O)C1=C(C(F)(F)F)N2c3cccc(Br)c3C=C[C@H]2O[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
The InChIKey is KOLMJAMXTAXLPS-VGSWGCGISA-N. The full InChI is InChI=1S/C23H16BrF3N2O4/c1-28-16-8-4-3-6-13(16)22(21(28)31)18(20(30)32-2)19(23(25,26)27)29-15-9-5-7-14(24)12(15)10-11-17(29)33-22/h3-11,17H,1-2H3/t17-,22+/m1/s1.
What are the key properties of methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate has a molecular weight of 521.29 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-7-bromo-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 138976967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).