tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C23H25FN2O4 — CID 156806432

IUPACtert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3cccc(F)c32)cc1
InChIInChI=1S/C23H25FN2O4/c1-22(2,3)30-21(28)25-13-23(14-25)17-6-5-7-18(24)19(17)26(20(23)27)12-15-8-10-16(29-4)11-9-15/h5-11H,12-14H2,1-4H3
InChIKeyOYWWMAKEEYIUID-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 156806432) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID156806432
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3cccc(F)c32)cc1
InChIInChI=1S/C23H25FN2O4/c1-22(2,3)30-21(28)25-13-23(14-25)17-6-5-7-18(24)19(17)26(20(23)27)12-15-8-10-16(29-4)11-9-15/h5-11H,12-14H2,1-4H3
InChIKeyOYWWMAKEEYIUID-UHFFFAOYSA-N
XLogP3.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4'-chloro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155319
tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)
CID 161434875
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118904431
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
CID 118904817
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 146405691
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 156806432) is tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3cccc(F)c32)cc1.
What is the InChIKey of tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is OYWWMAKEEYIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-22(2,3)30-21(28)25-13-23(14-25)17-6-5-7-18(24)19(17)26(20(23)27)12-15-8-10-16(29-4)11-9-15/h5-11H,12-14H2,1-4H3.
What are the key properties of tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7'-fluoro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 156806432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).