[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane

C15H18ClFN4OS — CID 158729529

IUPAC[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)N1C2CCC1CN(c1c(F)c(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C15H18ClFN4OS/c1-23(2,22)21-10-3-4-11(21)8-20(7-10)15-13(17)12(16)5-9-6-18-19-14(9)15/h5-6,10-11H,1,3-4,7-8H2,2H3,(H,18,19)
InChIKeyXTUSSVYJJJHPOC-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.27
Rot. Bonds2

About [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane

[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 158729529) has the molecular formula C15H18ClFN4OS and a molecular weight of 356.85 g/mol. Its IUPAC name is [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane
PubChem CID158729529
Molecular FormulaC15H18ClFN4OS
Molecular Weight356.85 g/mol
Exact Mass356.09
IUPAC Name[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)N1C2CCC1CN(c1c(F)c(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C15H18ClFN4OS/c1-23(2,22)21-10-3-4-11(21)8-20(7-10)15-13(17)12(16)5-9-6-18-19-14(9)15/h5-6,10-11H,1,3-4,7-8H2,2H3,(H,18,19)
InChIKeyXTUSSVYJJJHPOC-UHFFFAOYSA-N
XLogP2.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone
CID 139528480
1-(5-chloro-1H-indazol-7-yl)-2-(3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol
CID 134373913
(5-chloro-6-fluoro-1H-indazol-7-yl)-(3,3-difluoro-1-methylcyclobutyl)methanol
CID 134373946
4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-oxoethyl]-N-(3,3,3-trifluoropropyl)piperidine-1-carboxamide
CID 139528504
3-chloro-8-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
CID 63763505
1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314725
7-chloro-5-methylsulfanyl-1H-indazole
CID 167025504
(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(oxan-4-yl)cyclopropyl]methanol
CID 134373734
3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 77441355
5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine
CID 157414916
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
CID 164573728
1-[6-(1-aminoethyl)-4-chloro-1H-indazol-7-yl]pyrrolidin-3-ol
CID 166981949

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 158729529) is [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)N1C2CCC1CN(c1c(F)c(Cl)cc3cn[nH]c13)C2.
What is the InChIKey of [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is XTUSSVYJJJHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4OS/c1-23(2,22)21-10-3-4-11(21)8-20(7-10)15-13(17)12(16)5-9-6-18-19-14(9)15/h5-6,10-11H,1,3-4,7-8H2,2H3,(H,18,19).
What are the key properties of [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane?
[3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 356.85 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-6-fluoro-1H-indazol-7-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 158729529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).