1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C25H22F3N3O6 — CID 44608591

IUPAC1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C25H22F3N3O6/c1-34-19-5-3-4-15-20(35-2)13-17(29-21(15)19)23(33)31-10-8-24(9-11-31)30-22(32)16-12-14(36-25(26,27)28)6-7-18(16)37-24/h3-7,12-13H,8-11H2,1-2H3,(H,30,32)
InChIKeyJLELXBPFLDIENG-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.91
Rot. Bonds4

About 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 44608591) has the molecular formula C25H22F3N3O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID44608591
Molecular FormulaC25H22F3N3O6
Molecular Weight517.46 g/mol
Exact Mass517.15
IUPAC Name1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C25H22F3N3O6/c1-34-19-5-3-4-15-20(35-2)13-17(29-21(15)19)23(33)31-10-8-24(9-11-31)30-22(32)16-12-14(36-25(26,27)28)6-7-18(16)37-24/h3-7,12-13H,8-11H2,1-2H3,(H,30,32)
InChIKeyJLELXBPFLDIENG-UHFFFAOYSA-N
XLogP3.91
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 44608591) is 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(OC(F)(F)F)ccc2O3)nc2c(OC)cccc12.
What is the InChIKey of 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is JLELXBPFLDIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6/c1-34-19-5-3-4-15-20(35-2)13-17(29-21(15)19)23(33)31-10-8-24(9-11-31)30-22(32)16-12-14(36-25(26,27)28)6-7-18(16)37-24/h3-7,12-13H,8-11H2,1-2H3,(H,30,32).
What are the key properties of 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 517.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 44608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).