tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate

C26H32BrFN4O4S — CID 122674417

IUPACtert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)ccc2F)C2(CCN(Cc3ccccc3)C2)S1(=O)=O
InChIInChI=1S/C26H32BrFN4O4S/c1-24(2,3)36-23(33)29-22-30-25(4,20-15-19(27)11-12-21(20)28)26(37(34,35)31(22)5)13-14-32(17-26)16-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,29,30,33)/t25-,26?/m1/s1
InChIKeyXZFJZGQCIODBNK-DCWQJPKNSA-N
MW595.54 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate

tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate (PubChem CID 122674417) has the molecular formula C26H32BrFN4O4S and a molecular weight of 595.54 g/mol. Its IUPAC name is tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
PubChem CID122674417
Molecular FormulaC26H32BrFN4O4S
Molecular Weight595.54 g/mol
Exact Mass594.13
IUPAC Nametert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)ccc2F)C2(CCN(Cc3ccccc3)C2)S1(=O)=O
InChIInChI=1S/C26H32BrFN4O4S/c1-24(2,3)36-23(33)29-22-30-25(4,20-15-19(27)11-12-21(20)28)26(37(34,35)31(22)5)13-14-32(17-26)16-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,29,30,33)/t25-,26?/m1/s1
InChIKeyXZFJZGQCIODBNK-DCWQJPKNSA-N
XLogP4.60
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate (CID 122674417) is tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)ccc2F)C2(CCN(Cc3ccccc3)C2)S1(=O)=O.
What is the InChIKey of tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The InChIKey is XZFJZGQCIODBNK-DCWQJPKNSA-N. The full InChI is InChI=1S/C26H32BrFN4O4S/c1-24(2,3)36-23(33)29-22-30-25(4,20-15-19(27)11-12-21(20)28)26(37(34,35)31(22)5)13-14-32(17-26)16-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,29,30,33)/t25-,26?/m1/s1.
What are the key properties of tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate has a molecular weight of 595.54 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate is sourced from PubChem (CID 122674417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).