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

C23H17F3N2O4 — CID 138976962

IUPACmethyl (3R,4aR)-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)N2c3ccccc3C=C[C@H]2O[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H17F3N2O4/c1-27-16-10-6-4-8-14(16)22(21(27)30)18(20(29)31-2)19(23(24,25)26)28-15-9-5-3-7-13(15)11-12-17(28)32-22/h3-12,17H,1-2H3/t17-,22-/m1/s1
InChIKeyKGQGMKJOSLLJDK-VGOFRKELSA-N
MW442.39 g/mol
LogP3.74
Rot. Bonds1

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

methyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate (PubChem CID 138976962) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is methyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
PubChem CID138976962
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Namemethyl (3R,4aR)-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)N2c3ccccc3C=C[C@H]2O[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H17F3N2O4/c1-27-16-10-6-4-8-14(16)22(21(27)30)18(20(29)31-2)19(23(24,25)26)28-15-9-5-3-7-13(15)11-12-17(28)32-22/h3-12,17H,1-2H3/t17-,22-/m1/s1
InChIKeyKGQGMKJOSLLJDK-VGOFRKELSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
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[(3aS,8bR)-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-8b-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101721630
(3S)-5-fluoro-3-hydroxy-1-methyl-3-[(2S)-3-oxo-2-phenyl-1,4-dioxan-2-yl]indol-2-one
CID 102587281
(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
CID 134948972
methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate
CID 138963914
tert-butyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate
CID 138963916
methyl (3S,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
CID 138976963
methyl (3S,4aS)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
CID 138976964
methyl (3R,4aS)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
CID 138976965
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR)-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 (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate (CID 138976962) is methyl (3R,4aR)-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 (3R,4aR)-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 (3R,4aR)-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)N2c3ccccc3C=C[C@H]2O[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
The InChIKey is KGQGMKJOSLLJDK-VGOFRKELSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-27-16-10-6-4-8-14(16)22(21(27)30)18(20(29)31-2)19(23(24,25)26)28-15-9-5-3-7-13(15)11-12-17(28)32-22/h3-12,17H,1-2H3/t17-,22-/m1/s1.
What are the key properties of methyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate?
methyl (3R,4aR)-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 442.39 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR)-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 138976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).