tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H28ClFN2O4 — CID 166928045

IUPACtert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CCN1CC2(CC2)CC1=O
InChIInChI=1S/C22H28ClFN2O4/c1-21(2,3)30-20(29)26-9-4-13-14(23)10-15(24)19(28)18(13)16(26)5-8-25-12-22(6-7-22)11-17(25)27/h10,16,28H,4-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyXPJFMAHDVAOGIX-MRXNPFEDSA-N
MW438.93 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166928045) has the molecular formula C22H28ClFN2O4 and a molecular weight of 438.93 g/mol. Its IUPAC name is tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166928045
Molecular FormulaC22H28ClFN2O4
Molecular Weight438.93 g/mol
Exact Mass438.17
IUPAC Nametert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CCN1CC2(CC2)CC1=O
InChIInChI=1S/C22H28ClFN2O4/c1-21(2,3)30-20(29)26-9-4-13-14(23)10-15(24)19(28)18(13)16(26)5-8-25-12-22(6-7-22)11-17(25)27/h10,16,28H,4-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyXPJFMAHDVAOGIX-MRXNPFEDSA-N
XLogP4.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 147757104
cis-(1S,2R)-2-[(1R)-5-chloro-8-(5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-ylmethoxy)-7-fluoro-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 166928205
tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156901607
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927917
tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170245527
tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770428
tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,2S,6S)-2-hydroxy-6-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927969
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928084
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166928045) is tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CCN1CC2(CC2)CC1=O.
What is the InChIKey of tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XPJFMAHDVAOGIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28ClFN2O4/c1-21(2,3)30-20(29)26-9-4-13-14(23)10-15(24)19(28)18(13)16(26)5-8-25-12-22(6-7-22)11-17(25)27/h10,16,28H,4-9,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 438.93 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166928045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).