[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium

C22H30BrFN2O3S — CID 174110709

IUPAC[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C(=N[S+]([O-])C(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C22H30BrFN2O3S/c1-20(2,3)29-19(27)26-13-22(10-11-22)18(25-30(28)21(4,5)6)16(26)12-14-8-7-9-15(23)17(14)24/h7-9,16H,10-13H2,1-6H3
InChIKeyPVGIRWUZFNCFSC-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.43
Rot. Bonds3

About [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium

[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium (PubChem CID 174110709) has the molecular formula C22H30BrFN2O3S and a molecular weight of 501.46 g/mol. Its IUPAC name is [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium
PubChem CID174110709
Molecular FormulaC22H30BrFN2O3S
Molecular Weight501.46 g/mol
Exact Mass500.11
IUPAC Name[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C(=N[S+]([O-])C(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C22H30BrFN2O3S/c1-20(2,3)29-19(27)26-13-22(10-11-22)18(25-30(28)21(4,5)6)16(26)12-14-8-7-9-15(23)17(14)24/h7-9,16H,10-13H2,1-6H3
InChIKeyPVGIRWUZFNCFSC-UHFFFAOYSA-N
XLogP5.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium (CID 174110709) is [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium is CC(C)(C)OC(=O)N1CC2(CC2)C(=N[S+]([O-])C(C)(C)C)C1Cc1cccc(Br)c1F.
What is the InChIKey of [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium?
The InChIKey is PVGIRWUZFNCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrFN2O3S/c1-20(2,3)29-19(27)26-13-22(10-11-22)18(25-30(28)21(4,5)6)16(26)12-14-8-7-9-15(23)17(14)24/h7-9,16H,10-13H2,1-6H3.
What are the key properties of [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium?
[[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium has a molecular weight of 501.46 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[(3-bromo-2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-7-ylidene]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174110709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).