spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

C24H21F3N2O3 — CID 121468878

IUPACspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)cc1)c1ccc2n1-c1ccccc1OC21CCNCC1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)15-31-17-7-5-16(6-8-17)22(30)19-9-10-21-23(11-13-28-14-12-23)32-20-4-2-1-3-18(20)29(19)21/h1-10,28H,11-15H2
InChIKeyWVGHPNWLMCNFFC-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.62
Rot. Bonds4

About spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 121468878) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Namespiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID121468878
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Namespiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)cc1)c1ccc2n1-c1ccccc1OC21CCNCC1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)15-31-17-7-5-16(6-8-17)22(30)19-9-10-21-23(11-13-28-14-12-23)32-20-4-2-1-3-18(20)29(19)21/h1-10,28H,11-15H2
InChIKeyWVGHPNWLMCNFFC-UHFFFAOYSA-N
XLogP4.62
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 121468878) is spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is O=C(c1ccc(OCC(F)(F)F)cc1)c1ccc2n1-c1ccccc1OC21CCNCC1.
What is the InChIKey of spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is WVGHPNWLMCNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)15-31-17-7-5-16(6-8-17)22(30)19-9-10-21-23(11-13-28-14-12-23)32-20-4-2-1-3-18(20)29(19)21/h1-10,28H,11-15H2.
What are the key properties of spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 442.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 121468878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).