benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate

C24H22F3N3O3 — CID 70814360

IUPACbenzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Nc1cc(OC(F)(F)F)ccc1-n1cccc12
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-8-9-20-19(15-18)28-23(21-7-4-12-30(20)21)10-13-29(14-11-23)22(31)32-16-17-5-2-1-3-6-17/h1-9,12,15,28H,10-11,13-14,16H2
InChIKeySYELODPGGUMTSR-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.43
Rot. Bonds3

About benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate

benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate (PubChem CID 70814360) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
PubChem CID70814360
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namebenzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Nc1cc(OC(F)(F)F)ccc1-n1cccc12
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-8-9-20-19(15-18)28-23(21-7-4-12-30(20)21)10-13-29(14-11-23)22(31)32-16-17-5-2-1-3-6-17/h1-9,12,15,28H,10-11,13-14,16H2
InChIKeySYELODPGGUMTSR-UHFFFAOYSA-N
XLogP5.43
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
CID 70814282
cyclopentyl-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
CID 53058204
(3-fluoro-4-methylphenyl)-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
CID 53058114
N-(3,5-dimethylphenyl)-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
CID 53030239
benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 177203056
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 164862726
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one
CID 159519724

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate (CID 70814360) is benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)Nc1cc(OC(F)(F)F)ccc1-n1cccc12.
What is the InChIKey of benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is SYELODPGGUMTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)33-18-8-9-20-19(15-18)28-23(21-7-4-12-30(20)21)10-13-29(14-11-23)22(31)32-16-17-5-2-1-3-6-17/h1-9,12,15,28H,10-11,13-14,16H2.
What are the key properties of benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 457.45 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 70814360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).