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

C36H41FN4O4 — CID 177196921

IUPACtert-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
SMILESC[C@@H](NC(=O)c1ccnc(C2CCOCC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H41FN4O4/c1-23(39-33(42)30-13-16-38-32(40-30)27-14-17-44-18-15-27)24-5-7-25(8-6-24)31(26-9-11-29(37)12-10-26)28-19-36(20-28)21-41(22-36)34(43)45-35(2,3)4/h5-13,16,23,27H,14-15,17-22H2,1-4H3,(H,39,42)/t23-/m1/s1
InChIKeySDBGWNNHWJDMBN-HSZRJFAPSA-N
MW612.75 g/mol
LogP6.83
Rot. Bonds6

About 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

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 (PubChem CID 177196921) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177196921
Molecular FormulaC36H41FN4O4
Molecular Weight612.75 g/mol
Exact Mass612.31
IUPAC Nametert-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
SMILESC[C@@H](NC(=O)c1ccnc(C2CCOCC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H41FN4O4/c1-23(39-33(42)30-13-16-38-32(40-30)27-14-17-44-18-15-27)24-5-7-25(8-6-24)31(26-9-11-29(37)12-10-26)28-19-36(20-28)21-41(22-36)34(43)45-35(2,3)4/h5-13,16,23,27H,14-15,17-22H2,1-4H3,(H,39,42)/t23-/m1/s1
InChIKeySDBGWNNHWJDMBN-HSZRJFAPSA-N
XLogP6.83
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[4-[(4-fluorophenyl)-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-ylidene]methyl]phenyl]ethyl]-2-(oxan-4-yl)pyrimidine-4-carboxamide
CID 177196889
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 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-[(1R)-1-[(2-chloropyrimidine-4-carbonyl)amino]ethyl]phenyl]-(5-fluoro-2-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196304
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
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-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 177196375
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
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide
CID 177196578
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-6-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 177196594
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-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 139510091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1ccnc(C2CCOCC2)n1)c1ccc(C(=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c2ccc(F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SDBGWNNHWJDMBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H41FN4O4/c1-23(39-33(42)30-13-16-38-32(40-30)27-14-17-44-18-15-27)24-5-7-25(8-6-24)31(26-9-11-29(37)12-10-26)28-19-36(20-28)21-41(22-36)34(43)45-35(2,3)4/h5-13,16,23,27H,14-15,17-22H2,1-4H3,(H,39,42)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.75 g/mol, XLogP of 6.83, 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-[[2-(oxan-4-yl)pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).