tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

C36H39FN4O4 — CID 177196965

IUPACtert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)c1noc2ncc(C(=O)N[C@H](C)c3ccc(C(=C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)c4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C36H39FN4O4/c1-21(2)31-29-15-26(18-38-33(29)45-40-31)32(42)39-22(3)23-7-9-24(10-8-23)30(25-11-13-28(37)14-12-25)27-16-36(17-27)19-41(20-36)34(43)44-35(4,5)6/h7-15,18,21-22H,16-17,19-20H2,1-6H3,(H,39,42)/t22-/m1/s1
InChIKeyMLRNNLKIWWJYNR-JOCHJYFZSA-N
MW610.73 g/mol
LogP7.81
Rot. Bonds6

About tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177196965) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177196965
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Nametert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)c1noc2ncc(C(=O)N[C@H](C)c3ccc(C(=C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)c4ccc(F)cc4)cc3)cc12
InChIInChI=1S/C36H39FN4O4/c1-21(2)31-29-15-26(18-38-33(29)45-40-31)32(42)39-22(3)23-7-9-24(10-8-23)30(25-11-13-28(37)14-12-25)27-16-36(17-27)19-41(20-36)34(43)44-35(4,5)6/h7-15,18,21-22H,16-17,19-20H2,1-6H3,(H,39,42)/t22-/m1/s1
InChIKeyMLRNNLKIWWJYNR-JOCHJYFZSA-N
XLogP7.81
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196854
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[[2-(oxan-4-yl)pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196921
tert-butyl 4-[5-[[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 177196945
tert-butyl 6-[[4-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196304
N-[1-(3-fluorophenyl)ethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 166191150
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 166192108
tert-butyl 6-[(5-fluoro-2-pyridinyl)-[4-[(1R)-1-[[2-[(3R)-oxolan-3-yl]oxypyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196289
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
tert-butyl 4-[(4-fluorophenyl)-[4-[(1R)-1-[(2-methoxypyrimidine-4-carbonyl)amino]ethyl]phenyl]methylidene]piperidine-1-carboxylate
CID 177196259
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196671
N-(3-methylbutan-2-yl)-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 42931383
N-[(2R)-3-methylbutan-2-yl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 30137551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (CID 177196965) is tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)c1noc2ncc(C(=O)N[C@H](C)c3ccc(C(=C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)c4ccc(F)cc4)cc3)cc12.
What is the InChIKey of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MLRNNLKIWWJYNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-21(2)31-29-15-26(18-38-33(29)45-40-31)32(42)39-22(3)23-7-9-24(10-8-23)30(25-11-13-28(37)14-12-25)27-16-36(17-27)19-41(20-36)34(43)44-35(4,5)6/h7-15,18,21-22H,16-17,19-20H2,1-6H3,(H,39,42)/t22-/m1/s1.
What are the key properties of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177196965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).