[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid

C17H21FIN3O3S — CID 122575087

IUPAC[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(I)ccc2F)N=C(NC(=O)O)C12CCCC2
InChIInChI=1S/C17H21FIN3O3S/c1-16(12-9-11(19)5-6-13(12)18)10-26(25,20-2)17(7-3-4-8-17)14(22-16)21-15(23)24/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/t16-,26+/m0/s1
InChIKeyQYMQRRISFAVHAT-YHAMSUFESA-N
MW493.34 g/mol
LogP3.74
Rot. Bonds1

About [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid

[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid (PubChem CID 122575087) has the molecular formula C17H21FIN3O3S and a molecular weight of 493.34 g/mol. Its IUPAC name is [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid.

Molecular Properties

Compound Name[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
PubChem CID122575087
Molecular FormulaC17H21FIN3O3S
Molecular Weight493.34 g/mol
Exact Mass493.03
IUPAC Name[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(I)ccc2F)N=C(NC(=O)O)C12CCCC2
InChIInChI=1S/C17H21FIN3O3S/c1-16(12-9-11(19)5-6-13(12)18)10-26(25,20-2)17(7-3-4-8-17)14(22-16)21-15(23)24/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/t16-,26+/m0/s1
InChIKeyQYMQRRISFAVHAT-YHAMSUFESA-N
XLogP3.74
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
CID 140846152
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
CID 134281749
[7-(5-bromo-2-fluoro-3-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamic acid
CID 90301289
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
[(3R)-3-[5-[3-[5-(2,2-difluoroethoxy)pyrazin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 134281603
(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 134281752
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
CID 122575442
(6R,8R)-8-[2-fluoro-5-[3-(5-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
CID 122575222
[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
CID 135126002

Frequently Asked Questions

What is the IUPAC name of [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid?
The IUPAC name of [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid (CID 122575087) is [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid.
What is the SMILES notation for [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid?
The canonical SMILES for [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid is CN=[S@@]1(=O)C[C@@](C)(c2cc(I)ccc2F)N=C(NC(=O)O)C12CCCC2.
What is the InChIKey of [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid?
The InChIKey is QYMQRRISFAVHAT-YHAMSUFESA-N. The full InChI is InChI=1S/C17H21FIN3O3S/c1-16(12-9-11(19)5-6-13(12)18)10-26(25,20-2)17(7-3-4-8-17)14(22-16)21-15(23)24/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/t16-,26+/m0/s1.
What are the key properties of [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid?
[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid has a molecular weight of 493.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid is sourced from PubChem (CID 122575087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).