tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate

C22H27FN4O3 — CID 166110568

IUPACtert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)30-21(29)27-13-15(14-27)20(28)26-10-8-25(9-11-26)19-6-7-24-18-12-16(23)4-5-17(18)19/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyAOVVSDHARJELJR-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 166110568) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
PubChem CID166110568
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)30-21(29)27-13-15(14-27)20(28)26-10-8-25(9-11-26)19-6-7-24-18-12-16(23)4-5-17(18)19/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyAOVVSDHARJELJR-UHFFFAOYSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane
CID 167584254
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 166110374
azepan-1-yl-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]methanone
CID 91952386
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
(1-benzoylpiperidin-3-yl)-[4-(7-methoxyquinolin-4-yl)piperazin-1-yl]methanone
CID 166110422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate (CID 166110568) is tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is AOVVSDHARJELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2,3)30-21(29)27-13-15(14-27)20(28)26-10-8-25(9-11-26)19-6-7-24-18-12-16(23)4-5-17(18)19/h4-7,12,15H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 166110568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).