tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate

C26H31FN2O4 — CID 155573898

IUPACtert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(CN2c3ccc(F)cc3C(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H31FN2O4/c1-25(2,3)33-24(31)28-13-11-26(12-14-28)16-23(30)21-15-19(27)7-10-22(21)29(26)17-18-5-8-20(32-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyKMQIAUULMHSXOO-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 155573898) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
PubChem CID155573898
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Nametert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(CN2c3ccc(F)cc3C(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H31FN2O4/c1-25(2,3)33-24(31)28-13-11-26(12-14-28)16-23(30)21-15-19(27)7-10-22(21)29(26)17-18-5-8-20(32-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyKMQIAUULMHSXOO-UHFFFAOYSA-N
XLogP5.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167573528
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane
CID 167674183
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 155921998
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane
CID 87213702
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate (CID 155573898) is tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate is COc1ccc(CN2c3ccc(F)cc3C(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KMQIAUULMHSXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-25(2,3)33-24(31)28-13-11-26(12-14-28)16-23(30)21-15-19(27)7-10-22(21)29(26)17-18-5-8-20(32-4)9-6-18/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 454.54 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155573898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).